GENERAL INFO

Title: 000128423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66082
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: -746.696431688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2372 -3.8918 -0.5917 4.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8588 -66.5260 -61.5473 4.6817 0.7714 -0.6280

JOB |

Energies

Energy Value Units
SCF Done: -746.696417196 Eh
Zero-point correction 0.175844 Eh
Thermal correction to Energy 0.185963 Eh
Thermal correction to Enthalpy 0.186907 Eh
Thermal correction to Gibbs Free Energy 0.140710 Eh
Sum of electronic and zero-point Energies -746.520573 Eh
Sum of electronic and thermal Energies -746.510454 Eh
Sum of electronic and thermal Enthalpies -746.509510 Eh
Sum of electronic and thermal Free Energies -746.555708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1397 -3.9617 0.4771 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8979 -67.0979 -61.5055 -4.0870 0.5196 0.4797

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