GENERAL INFO

Title: 000141857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -706.245083419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4706 0.4581 -0.0009 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6577 -53.1673 -55.3266 1.7090 0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -706.245076467 Eh
Zero-point correction 0.123833 Eh
Thermal correction to Energy 0.132870 Eh
Thermal correction to Enthalpy 0.133815 Eh
Thermal correction to Gibbs Free Energy 0.088685 Eh
Sum of electronic and zero-point Energies -706.121244 Eh
Sum of electronic and thermal Energies -706.112206 Eh
Sum of electronic and thermal Enthalpies -706.111262 Eh
Sum of electronic and thermal Free Energies -706.156391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1145 -1.9946 0.0002 5.4896

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3128 -53.6656 -55.3264 -1.9941 0.0001 -0.0003

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