GENERAL INFO

Title: 000297999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3S
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: -1163.28435224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0511 3.9101 -0.7615 6.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1402 -109.6282 -107.2180 -6.4398 -9.3177 3.9277

JOB |

Energies

Energy Value Units
SCF Done: -1163.28428916 Eh
Zero-point correction 0.222654 Eh
Thermal correction to Energy 0.239174 Eh
Thermal correction to Enthalpy 0.240118 Eh
Thermal correction to Gibbs Free Energy 0.175426 Eh
Sum of electronic and zero-point Energies -1163.061635 Eh
Sum of electronic and thermal Energies -1163.045116 Eh
Sum of electronic and thermal Enthalpies -1163.044171 Eh
Sum of electronic and thermal Free Energies -1163.108863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6855 2.3534 -1.8748 6.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1284 -102.9378 -111.9606 -7.1501 -5.7670 3.5025

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