GENERAL INFO

Title: 000276581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O2S
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: -1088.18700148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8495 -0.7664 2.2687 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3903 -105.2149 -106.9210 -4.5360 -6.0864 -4.8351

JOB |

Energies

Energy Value Units
SCF Done: -1088.18695172 Eh
Zero-point correction 0.216782 Eh
Thermal correction to Energy 0.233433 Eh
Thermal correction to Enthalpy 0.234377 Eh
Thermal correction to Gibbs Free Energy 0.169198 Eh
Sum of electronic and zero-point Energies -1087.970170 Eh
Sum of electronic and thermal Energies -1087.953518 Eh
Sum of electronic and thermal Enthalpies -1087.952574 Eh
Sum of electronic and thermal Free Energies -1088.017754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9135 2.2953 0.4738 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6745 -104.4079 -106.1758 -5.5777 6.2686 4.1108

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