GENERAL INFO

Title: 000082389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 18 N 4 O 3 S 4
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: -3112.30516128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0326 -0.3520 0.3035 9.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4465 -242.2950 -271.7511 -60.8753 0.4912 2.0523

JOB |

Energies

Energy Value Units
SCF Done: -3112.30517844 Eh
Zero-point correction 0.393577 Eh
Thermal correction to Energy 0.428475 Eh
Thermal correction to Enthalpy 0.429419 Eh
Thermal correction to Gibbs Free Energy 0.322865 Eh
Sum of electronic and zero-point Energies -3111.911601 Eh
Sum of electronic and thermal Energies -3111.876703 Eh
Sum of electronic and thermal Enthalpies -3111.875759 Eh
Sum of electronic and thermal Free Energies -3111.982313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0362 -0.1449 0.3579 9.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7905 -239.4127 -271.9033 -60.4972 2.2239 1.0864

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