GENERAL INFO

Title: 000026179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17117
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: -744.276358489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9234 -3.6645 -0.0079 4.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0523 -61.8404 -62.6954 4.6622 0.0102 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -744.276389849 Eh
Zero-point correction 0.129830 Eh
Thermal correction to Energy 0.138983 Eh
Thermal correction to Enthalpy 0.139927 Eh
Thermal correction to Gibbs Free Energy 0.094558 Eh
Sum of electronic and zero-point Energies -744.146560 Eh
Sum of electronic and thermal Energies -744.137407 Eh
Sum of electronic and thermal Enthalpies -744.136463 Eh
Sum of electronic and thermal Free Energies -744.181832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5870 3.8223 -0.0015 4.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5210 -61.5082 -62.6955 3.8539 -0.0075 -0.0013

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