GENERAL INFO

Title: 000116126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 O 2 S 3
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: -2334.65533383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -7.3920 -0.0082 7.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7292 -226.0587 -167.2229 -0.0160 -5.0157 -0.0678

JOB |

Energies

Energy Value Units
SCF Done: -2334.65533677 Eh
Zero-point correction 0.343339 Eh
Thermal correction to Energy 0.370837 Eh
Thermal correction to Enthalpy 0.371781 Eh
Thermal correction to Gibbs Free Energy 0.278548 Eh
Sum of electronic and zero-point Energies -2334.311998 Eh
Sum of electronic and thermal Energies -2334.284500 Eh
Sum of electronic and thermal Enthalpies -2334.283556 Eh
Sum of electronic and thermal Free Energies -2334.376789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -7.3920 -0.0007 7.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8028 -228.5528 -167.1495 0.0067 -4.8477 -0.0023

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