GENERAL INFO

Title: 000208144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 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: -1679.55172438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1702 -1.3311 2.2461 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7746 -158.0871 -156.4802 3.6432 -1.2740 -7.9763

JOB |

Energies

Energy Value Units
SCF Done: -1679.55173997 Eh
Zero-point correction 0.371158 Eh
Thermal correction to Energy 0.393414 Eh
Thermal correction to Enthalpy 0.394358 Eh
Thermal correction to Gibbs Free Energy 0.319438 Eh
Sum of electronic and zero-point Energies -1679.180582 Eh
Sum of electronic and thermal Energies -1679.158326 Eh
Sum of electronic and thermal Enthalpies -1679.157382 Eh
Sum of electronic and thermal Free Energies -1679.232302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2131 -1.5059 2.0675 4.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9054 -156.0970 -157.3646 4.3802 -0.5276 -8.5691

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