GENERAL INFO

Title: 000076985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -782.337087335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7024 2.6107 0.7835 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8889 -59.1381 -69.2385 1.0457 0.1015 1.5602

JOB |

Energies

Energy Value Units
SCF Done: -782.337078588 Eh
Zero-point correction 0.135952 Eh
Thermal correction to Energy 0.145704 Eh
Thermal correction to Enthalpy 0.146648 Eh
Thermal correction to Gibbs Free Energy 0.100172 Eh
Sum of electronic and zero-point Energies -782.201126 Eh
Sum of electronic and thermal Energies -782.191375 Eh
Sum of electronic and thermal Enthalpies -782.190431 Eh
Sum of electronic and thermal Free Energies -782.236906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6535 2.8080 0.0060 5.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3525 -58.2983 -69.5028 -0.1139 -0.0352 -0.0115

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