GENERAL INFO

Title: 000281387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18N6O4S2
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: -2272.38688901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2725 -5.1113 0.2768 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.8382 -211.2054 -211.2041 -47.1233 -2.3677 -14.9414

JOB |

Energies

Energy Value Units
SCF Done: -2272.38694066 Eh
Zero-point correction 0.365958 Eh
Thermal correction to Energy 0.397336 Eh
Thermal correction to Enthalpy 0.398280 Eh
Thermal correction to Gibbs Free Energy 0.295974 Eh
Sum of electronic and zero-point Energies -2272.020983 Eh
Sum of electronic and thermal Energies -2271.989605 Eh
Sum of electronic and thermal Enthalpies -2271.988661 Eh
Sum of electronic and thermal Free Energies -2272.090967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1208 5.0792 -1.2928 6.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6907 -205.1940 -219.1620 -43.0262 15.1696 10.7993

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