GENERAL INFO

Title: 000080024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109357
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: -782.357176666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 -1.0496 -0.1063 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7460 -65.2933 -69.4787 -2.4473 -1.1160 0.6965

JOB |

Energies

Energy Value Units
SCF Done: -782.357148889 Eh
Zero-point correction 0.136582 Eh
Thermal correction to Energy 0.146326 Eh
Thermal correction to Enthalpy 0.147270 Eh
Thermal correction to Gibbs Free Energy 0.100142 Eh
Sum of electronic and zero-point Energies -782.220567 Eh
Sum of electronic and thermal Energies -782.210823 Eh
Sum of electronic and thermal Enthalpies -782.209879 Eh
Sum of electronic and thermal Free Energies -782.257007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3019 -1.1629 0.0190 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4122 -65.9087 -69.6245 1.2555 0.0019 0.1139

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