GENERAL INFO

Title: 000061261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44941
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: -744.289779170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7033 1.5756 1.0902 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2105 -60.3986 -64.0183 -1.4552 2.4882 0.1570

JOB |

Energies

Energy Value Units
SCF Done: -744.289766462 Eh
Zero-point correction 0.130682 Eh
Thermal correction to Energy 0.139622 Eh
Thermal correction to Enthalpy 0.140566 Eh
Thermal correction to Gibbs Free Energy 0.096106 Eh
Sum of electronic and zero-point Energies -744.159085 Eh
Sum of electronic and thermal Energies -744.150145 Eh
Sum of electronic and thermal Enthalpies -744.149201 Eh
Sum of electronic and thermal Free Energies -744.193660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5280 -1.3981 1.3901 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6028 -61.1279 -63.4730 -1.7591 -2.2655 -0.8124

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