GENERAL INFO

Title: 000002649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 4 O 8 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2465.27594739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6250 1.3789 2.7541 13.9688

Quadrupole moment

XX YY ZZ XY XZ YZ
32.2270 -235.7430 -200.6023 -2.4512 9.2735 -2.0038

JOB |

Energies

Energy Value Units
SCF Done: -2465.27599757 Eh
Zero-point correction 0.409842 Eh
Thermal correction to Energy 0.445498 Eh
Thermal correction to Enthalpy 0.446442 Eh
Thermal correction to Gibbs Free Energy 0.336053 Eh
Sum of electronic and zero-point Energies -2464.866156 Eh
Sum of electronic and thermal Energies -2464.830499 Eh
Sum of electronic and thermal Enthalpies -2464.829555 Eh
Sum of electronic and thermal Free Energies -2464.939944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4980 0.3905 -4.1715 14.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
31.9768 -233.5905 -201.5316 -10.9294 -2.3775 7.3312

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