GENERAL INFO

Title: tribenuron-methyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430814
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17N5O6S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1705.54924797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 1.7081 -4.9970 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8002 -156.5016 -163.1219 -8.0724 14.1837 1.7316

JOB |

Energies

Energy Value Units
SCF Done: -1705.54924797 Eh
Zero-point correction 0.330086 Eh
Thermal correction to Energy 0.356282 Eh
Thermal correction to Enthalpy 0.357226 Eh
Thermal correction to Gibbs Free Energy 0.270954 Eh
Sum of electronic and zero-point Energies -1705.219162 Eh
Sum of electronic and thermal Energies -1705.192966 Eh
Sum of electronic and thermal Enthalpies -1705.192022 Eh
Sum of electronic and thermal Free Energies -1705.278294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 1.7081 -4.9970 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8002 -156.5016 -163.1219 -8.0724 14.1837 1.7316

JOB |

Energies

Energy Value Units
SCF Done: -1705.54924797 Eh

Energy Value Units
HF -1705.549248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 1.7081 -4.9970 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8002 -156.5016 -163.1219 -8.0724 14.1837 1.7316

JOB |

Energies

Energy Value Units
SCF Done: -1705.54924797 Eh

Energy Value Units
HF -1705.549248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1526 1.7081 -4.9970 5.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8002 -156.5016 -163.1219 -8.0724 14.1837 1.7316

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1705.69534287 Eh

Energy Value Units
HF -1705.6953429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1997 1.7561 -4.7757 5.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8608 -155.6707 -162.2490 -7.9044 13.8086 1.6382

Report data Creative Commons License
This HTML file Creative Commons License