GENERAL INFO

Title: 000135456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 O 4 S 1
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: -1583.25491504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3831 -1.9247 -0.4528 6.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0449 -161.5466 -170.6396 -16.2074 3.9703 5.0121

JOB |

Energies

Energy Value Units
SCF Done: -1583.25492271 Eh
Zero-point correction 0.323748 Eh
Thermal correction to Energy 0.347237 Eh
Thermal correction to Enthalpy 0.348181 Eh
Thermal correction to Gibbs Free Energy 0.267291 Eh
Sum of electronic and zero-point Energies -1582.931175 Eh
Sum of electronic and thermal Energies -1582.907686 Eh
Sum of electronic and thermal Enthalpies -1582.906742 Eh
Sum of electronic and thermal Free Energies -1582.987632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3877 1.8747 -0.5807 6.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2443 -161.4973 -170.3307 -15.0952 -3.3234 -4.9780

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