GENERAL INFO

Title: 000128424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -746.695301100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8769 0.4055 -0.5307 4.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4549 -63.3607 -61.5857 0.3545 0.1178 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -746.695233208 Eh
Zero-point correction 0.175389 Eh
Thermal correction to Energy 0.185459 Eh
Thermal correction to Enthalpy 0.186403 Eh
Thermal correction to Gibbs Free Energy 0.140339 Eh
Sum of electronic and zero-point Energies -746.519844 Eh
Sum of electronic and thermal Energies -746.509774 Eh
Sum of electronic and thermal Enthalpies -746.508830 Eh
Sum of electronic and thermal Free Energies -746.554895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9010 -0.0394 -0.4586 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5746 -63.4719 -61.5637 1.9790 0.2239 0.0271

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