GENERAL INFO

Title: 000100480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 4 O 3 S 2
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: -2050.09065377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6266 -3.6216 1.5718 4.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8813 -204.5889 -195.9702 -2.1477 1.9010 4.0103

JOB |

Energies

Energy Value Units
SCF Done: -2050.09059829 Eh
Zero-point correction 0.351677 Eh
Thermal correction to Energy 0.380579 Eh
Thermal correction to Enthalpy 0.381523 Eh
Thermal correction to Gibbs Free Energy 0.285043 Eh
Sum of electronic and zero-point Energies -2049.738921 Eh
Sum of electronic and thermal Energies -2049.710020 Eh
Sum of electronic and thermal Enthalpies -2049.709075 Eh
Sum of electronic and thermal Free Energies -2049.805555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6110 3.9565 0.1021 4.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0221 -207.7953 -194.3918 -2.5790 0.5051 0.0322

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