GENERAL INFO

Title: 000266944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3S
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: -1239.51779521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0097 2.0158 0.7827 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2119 -118.5631 -127.7484 -5.3463 -1.6778 2.6669

JOB |

Energies

Energy Value Units
SCF Done: -1239.51777063 Eh
Zero-point correction 0.236646 Eh
Thermal correction to Energy 0.253859 Eh
Thermal correction to Enthalpy 0.254803 Eh
Thermal correction to Gibbs Free Energy 0.188851 Eh
Sum of electronic and zero-point Energies -1239.281125 Eh
Sum of electronic and thermal Energies -1239.263911 Eh
Sum of electronic and thermal Enthalpies -1239.262967 Eh
Sum of electronic and thermal Free Energies -1239.328920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8930 2.1295 0.7731 2.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7698 -118.9349 -127.6519 -4.7509 -1.9586 2.7405

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