GENERAL INFO

Title: 000207480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -1575.81226853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9458 1.4137 5.2400 8.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7810 -128.1629 -141.9038 4.7334 25.1874 -8.5017

JOB |

Energies

Energy Value Units
SCF Done: -1575.81231550 Eh
Zero-point correction 0.255749 Eh
Thermal correction to Energy 0.275494 Eh
Thermal correction to Enthalpy 0.276438 Eh
Thermal correction to Gibbs Free Energy 0.204627 Eh
Sum of electronic and zero-point Energies -1575.556566 Eh
Sum of electronic and thermal Energies -1575.536821 Eh
Sum of electronic and thermal Enthalpies -1575.535877 Eh
Sum of electronic and thermal Free Energies -1575.607688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3531 3.2571 -0.3499 8.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2374 -125.6875 -126.7340 20.1000 -4.7075 0.7470

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