GENERAL INFO

Title: 000005189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1861.92944489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6504 1.8220 -0.5401 2.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8798 -149.6222 -167.2928 12.7171 4.7610 -3.9593

JOB |

Energies

Energy Value Units
SCF Done: -1861.92939740 Eh
Zero-point correction 0.355560 Eh
Thermal correction to Energy 0.379426 Eh
Thermal correction to Enthalpy 0.380370 Eh
Thermal correction to Gibbs Free Energy 0.299551 Eh
Sum of electronic and zero-point Energies -1861.573838 Eh
Sum of electronic and thermal Energies -1861.549972 Eh
Sum of electronic and thermal Enthalpies -1861.549027 Eh
Sum of electronic and thermal Free Energies -1861.629846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6854 -1.8490 0.2657 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6121 -149.8450 -167.6681 -12.6568 -5.5517 -1.2597

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