GENERAL INFO

Title: 000264699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162561
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: -1163.32145052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 -5.1327 1.4727 5.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5909 -118.2002 -102.0671 3.4552 2.3147 -2.6195

JOB |

Energies

Energy Value Units
SCF Done: -1163.32139437 Eh
Zero-point correction 0.223226 Eh
Thermal correction to Energy 0.239686 Eh
Thermal correction to Enthalpy 0.240630 Eh
Thermal correction to Gibbs Free Energy 0.174470 Eh
Sum of electronic and zero-point Energies -1163.098169 Eh
Sum of electronic and thermal Energies -1163.081709 Eh
Sum of electronic and thermal Enthalpies -1163.080765 Eh
Sum of electronic and thermal Free Energies -1163.146924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4582 -5.1793 -1.0367 5.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8369 -115.4520 -102.5508 -3.5856 2.9940 3.9514

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