GENERAL INFO

Title: 000225092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2S
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: -821.836145220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7727 -1.6299 -1.9842 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9987 -69.7141 -70.4001 5.4848 1.0413 -4.6115

JOB |

Energies

Energy Value Units
SCF Done: -821.836172691 Eh
Zero-point correction 0.180089 Eh
Thermal correction to Energy 0.191201 Eh
Thermal correction to Enthalpy 0.192145 Eh
Thermal correction to Gibbs Free Energy 0.142341 Eh
Sum of electronic and zero-point Energies -821.656083 Eh
Sum of electronic and thermal Energies -821.644972 Eh
Sum of electronic and thermal Enthalpies -821.644028 Eh
Sum of electronic and thermal Free Energies -821.693831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3966 -2.7301 0.5751 3.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2859 -76.6556 -66.7909 -2.8664 -0.3090 1.8284

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