GENERAL INFO

Title: 000072498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 O 1 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: -2787.88979004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4916 1.2004 -0.5414 2.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2910 -246.3146 -207.5348 -2.1565 -9.0025 -3.2981

JOB |

Energies

Energy Value Units
SCF Done: -2787.88964234 Eh
Zero-point correction 0.352015 Eh
Thermal correction to Energy 0.379994 Eh
Thermal correction to Enthalpy 0.380938 Eh
Thermal correction to Gibbs Free Energy 0.288503 Eh
Sum of electronic and zero-point Energies -2787.537628 Eh
Sum of electronic and thermal Energies -2787.509648 Eh
Sum of electronic and thermal Enthalpies -2787.508704 Eh
Sum of electronic and thermal Free Energies -2787.601139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7000 0.7926 0.1433 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.5046 -225.2964 -205.1852 -25.5764 3.8995 -10.5548

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