GENERAL INFO

Title: 000184150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 3 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: -1767.28813008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8117 -0.5018 -1.1018 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8746 -155.2866 -187.7080 -21.5880 10.1990 -14.1787

JOB |

Energies

Energy Value Units
SCF Done: -1767.28816166 Eh
Zero-point correction 0.388571 Eh
Thermal correction to Energy 0.417284 Eh
Thermal correction to Enthalpy 0.418228 Eh
Thermal correction to Gibbs Free Energy 0.325969 Eh
Sum of electronic and zero-point Energies -1766.899591 Eh
Sum of electronic and thermal Energies -1766.870878 Eh
Sum of electronic and thermal Enthalpies -1766.869933 Eh
Sum of electronic and thermal Free Energies -1766.962193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6957 0.7874 1.3105 3.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.1168 -145.7129 -193.1149 3.1420 -4.5195 -2.9786

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