GENERAL INFO

Title: thiophanate-methyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397237
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O4S2
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: -1782.43469782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7743 -0.0000 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0330 -113.1381 -163.5158 0.0005 -0.4632 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1782.43469782 Eh
Zero-point correction 0.269530 Eh
Thermal correction to Energy 0.291655 Eh
Thermal correction to Enthalpy 0.292600 Eh
Thermal correction to Gibbs Free Energy 0.214902 Eh
Sum of electronic and zero-point Energies -1782.165168 Eh
Sum of electronic and thermal Energies -1782.143042 Eh
Sum of electronic and thermal Enthalpies -1782.142098 Eh
Sum of electronic and thermal Free Energies -1782.219796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7743 -0.0000 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0331 -113.1382 -163.5158 0.0005 -0.4632 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1782.43469782 Eh

Energy Value Units
HF -1782.4346978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7743 -0.0000 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0331 -113.1381 -163.5158 0.0005 -0.4632 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1782.43469782 Eh

Energy Value Units
HF -1782.4346978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7743 -0.0000 2.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0331 -113.1381 -163.5158 0.0005 -0.4632 0.0004

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.51701259 Eh

Energy Value Units
HF -1782.5170126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.7965 -0.0000 2.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3949 -113.2456 -162.6034 0.0005 -0.7375 0.0004

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