GENERAL INFO

Title: 000003489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1907
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: -1575.72268765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2924 7.2737 -2.5586 8.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7482 -138.1423 -128.8323 6.4734 -2.5715 6.0647

JOB |

Energies

Energy Value Units
SCF Done: -1575.72265099 Eh
Zero-point correction 0.252277 Eh
Thermal correction to Energy 0.272063 Eh
Thermal correction to Enthalpy 0.273008 Eh
Thermal correction to Gibbs Free Energy 0.201880 Eh
Sum of electronic and zero-point Energies -1575.470374 Eh
Sum of electronic and thermal Energies -1575.450588 Eh
Sum of electronic and thermal Enthalpies -1575.449643 Eh
Sum of electronic and thermal Free Energies -1575.520771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0181 -7.8174 0.2660 8.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4359 -140.5039 -125.9951 10.0387 0.4602 -0.5502

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