GENERAL INFO

Title: 000090740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 4 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: -2126.48404978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6000 1.2459 -1.6054 2.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6511 -184.6494 -206.9741 -5.4649 -0.2016 -11.7158

JOB |

Energies

Energy Value Units
SCF Done: -2126.48401571 Eh
Zero-point correction 0.381728 Eh
Thermal correction to Energy 0.410569 Eh
Thermal correction to Enthalpy 0.411513 Eh
Thermal correction to Gibbs Free Energy 0.314108 Eh
Sum of electronic and zero-point Energies -2126.102288 Eh
Sum of electronic and thermal Energies -2126.073447 Eh
Sum of electronic and thermal Enthalpies -2126.072503 Eh
Sum of electronic and thermal Free Energies -2126.169908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8457 -1.6080 1.0916 2.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7941 -182.4183 -211.9808 6.4366 1.3769 -1.8020

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