GENERAL INFO

Title: 000015211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1088.22355107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 0.7403 -2.0722 2.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2604 -97.7215 -107.3161 1.9930 6.0198 -4.9835

JOB |

Energies

Energy Value Units
SCF Done: -1088.22355747 Eh
Zero-point correction 0.219693 Eh
Thermal correction to Energy 0.235174 Eh
Thermal correction to Enthalpy 0.236118 Eh
Thermal correction to Gibbs Free Energy 0.172438 Eh
Sum of electronic and zero-point Energies -1088.003864 Eh
Sum of electronic and thermal Energies -1087.988384 Eh
Sum of electronic and thermal Enthalpies -1087.987440 Eh
Sum of electronic and thermal Free Energies -1088.051120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5810 1.2206 1.8334 2.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0978 -95.6729 -109.0743 -0.5113 6.0540 2.4084

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