GENERAL INFO

Title: 000275719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O2S
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: -1126.25694542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3551 -0.7699 -0.2462 0.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9901 -111.9028 -107.0788 1.4986 7.8104 0.8425

JOB |

Energies

Energy Value Units
SCF Done: -1126.25691030 Eh
Zero-point correction 0.225498 Eh
Thermal correction to Energy 0.241496 Eh
Thermal correction to Enthalpy 0.242440 Eh
Thermal correction to Gibbs Free Energy 0.178729 Eh
Sum of electronic and zero-point Energies -1126.031413 Eh
Sum of electronic and thermal Energies -1126.015415 Eh
Sum of electronic and thermal Enthalpies -1126.014471 Eh
Sum of electronic and thermal Free Energies -1126.078182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4251 -0.1078 0.7664 0.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5019 -107.5766 -111.7325 7.4875 -0.8901 -1.0262

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