GENERAL INFO

Title: 000140288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2 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: -1014.31427693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0717 -0.0015 0.0001 7.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6819 -99.0713 -88.5995 0.0063 -0.0008 2.1700

JOB |

Energies

Energy Value Units
SCF Done: -1014.31441670 Eh
Zero-point correction 0.253285 Eh
Thermal correction to Energy 0.266893 Eh
Thermal correction to Enthalpy 0.267837 Eh
Thermal correction to Gibbs Free Energy 0.214464 Eh
Sum of electronic and zero-point Energies -1014.061132 Eh
Sum of electronic and thermal Energies -1014.047523 Eh
Sum of electronic and thermal Enthalpies -1014.046579 Eh
Sum of electronic and thermal Free Energies -1014.099953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0719 0.0003 0.0001 7.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5596 -99.2729 -88.3948 0.0004 0.0003 -1.5930

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