GENERAL INFO

Title: triasulfuron_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430831
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.79944969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 1.8773 -4.7041 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0490 -175.1237 -164.6715 21.5581 -7.5381 4.4477

JOB |

Energies

Energy Value Units
SCF Done: -2051.79944969 Eh
Zero-point correction 0.311924 Eh
Thermal correction to Energy 0.337231 Eh
Thermal correction to Enthalpy 0.338175 Eh
Thermal correction to Gibbs Free Energy 0.253313 Eh
Sum of electronic and zero-point Energies -2051.487525 Eh
Sum of electronic and thermal Energies -2051.462219 Eh
Sum of electronic and thermal Enthalpies -2051.461275 Eh
Sum of electronic and thermal Free Energies -2051.546136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 1.8773 -4.7041 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0490 -175.1237 -164.6715 21.5581 -7.5381 4.4477

JOB |

Energies

Energy Value Units
SCF Done: -2051.79944969 Eh

Energy Value Units
HF -2051.7994497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 1.8773 -4.7041 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0490 -175.1237 -164.6715 21.5581 -7.5381 4.4477

JOB |

Energies

Energy Value Units
SCF Done: -2051.79944969 Eh

Energy Value Units
HF -2051.7994497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1331 1.8773 -4.7041 5.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0490 -175.1237 -164.6715 21.5581 -7.5381 4.4477

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.94291442 Eh

Energy Value Units
HF -2051.9429144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2857 1.8598 -4.4345 5.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1852 -173.8648 -163.8568 20.8014 -7.1860 4.3355

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