GENERAL INFO

Title: 000105929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2465.58312397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2994 -1.1650 -2.4492 12.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3142 -221.7326 -236.5190 -19.9271 30.1304 -3.3405

JOB |

Energies

Energy Value Units
SCF Done: -2465.58308619 Eh
Zero-point correction 0.398670 Eh
Thermal correction to Energy 0.434775 Eh
Thermal correction to Enthalpy 0.435719 Eh
Thermal correction to Gibbs Free Energy 0.323976 Eh
Sum of electronic and zero-point Energies -2465.184417 Eh
Sum of electronic and thermal Energies -2465.148311 Eh
Sum of electronic and thermal Enthalpies -2465.147367 Eh
Sum of electronic and thermal Free Energies -2465.259110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2735 0.7989 2.7129 12.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3546 -221.5564 -237.7837 22.9006 -25.7751 -1.2779

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