GENERAL INFO

Title: 000083654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -744.282566149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7304 -3.2194 -0.1074 4.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5041 -57.6117 -62.4321 7.7262 0.3574 0.1558

JOB |

Energies

Energy Value Units
SCF Done: -744.282565563 Eh
Zero-point correction 0.129095 Eh
Thermal correction to Energy 0.138701 Eh
Thermal correction to Enthalpy 0.139645 Eh
Thermal correction to Gibbs Free Energy 0.093752 Eh
Sum of electronic and zero-point Energies -744.153471 Eh
Sum of electronic and thermal Energies -744.143865 Eh
Sum of electronic and thermal Enthalpies -744.142921 Eh
Sum of electronic and thermal Free Energies -744.188813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6824 3.2760 -0.0007 4.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3295 -56.8118 -62.4374 -7.2371 0.0137 0.0028

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