GENERAL INFO

Title: 000063685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 2 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: -2031.36934711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9425 5.9550 0.1653 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0575 -216.5326 -180.0237 -2.2103 2.4022 2.9236

JOB |

Energies

Energy Value Units
SCF Done: -2031.36936311 Eh
Zero-point correction 0.385070 Eh
Thermal correction to Energy 0.413883 Eh
Thermal correction to Enthalpy 0.414827 Eh
Thermal correction to Gibbs Free Energy 0.322187 Eh
Sum of electronic and zero-point Energies -2030.984294 Eh
Sum of electronic and thermal Energies -2030.955480 Eh
Sum of electronic and thermal Enthalpies -2030.954536 Eh
Sum of electronic and thermal Free Energies -2031.047176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2954 5.4945 -2.4700 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0753 -210.5696 -183.4541 6.1993 -0.4588 10.0778

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