GENERAL INFO

Title: 000085206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 17 N 1 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: -1752.73356983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 -3.6632 -4.1379 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1960 -191.4087 -194.6172 -49.3736 -22.7746 -12.1418

JOB |

Energies

Energy Value Units
SCF Done: -1752.73352077 Eh
Zero-point correction 0.358954 Eh
Thermal correction to Energy 0.384952 Eh
Thermal correction to Enthalpy 0.385896 Eh
Thermal correction to Gibbs Free Energy 0.299814 Eh
Sum of electronic and zero-point Energies -1752.374567 Eh
Sum of electronic and thermal Energies -1752.348569 Eh
Sum of electronic and thermal Enthalpies -1752.347624 Eh
Sum of electronic and thermal Free Energies -1752.433707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2634 3.1344 4.5002 5.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8149 -187.3090 -195.8900 45.5407 27.0925 -10.0129

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