GENERAL INFO

Title: tribenuron-methyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430815
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
0.1523 1.7089 -4.9970 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7979 -156.5034 -163.1231 -8.0694 14.1798 1.7275

JOB |

Energies

Energy Value Units
SCF Done: -1705.54924797 Eh
Zero-point correction 0.330086 Eh
Thermal correction to Energy 0.356281 Eh
Thermal correction to Enthalpy 0.357226 Eh
Thermal correction to Gibbs Free Energy 0.270958 Eh
Sum of electronic and zero-point Energies -1705.219162 Eh
Sum of electronic and thermal Energies -1705.192967 Eh
Sum of electronic and thermal Enthalpies -1705.192022 Eh
Sum of electronic and thermal Free Energies -1705.278290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1523 1.7089 -4.9970 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7979 -156.5034 -163.1231 -8.0694 14.1798 1.7275

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
0.1523 1.7089 -4.9970 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7979 -156.5034 -163.1231 -8.0694 14.1798 1.7275

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
0.1523 1.7089 -4.9970 5.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7979 -156.5034 -163.1231 -8.0694 14.1798 1.7275

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1705.69534279 Eh

Energy Value Units
HF -1705.6953428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 1.7569 -4.7756 5.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8586 -155.6724 -162.2502 -7.9016 13.8051 1.6343

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