GENERAL INFO

Title: 000056622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 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: -1573.05918205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6244 0.2702 -0.0179 3.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9685 -120.7887 -137.0570 4.2708 -0.2876 -0.0335

JOB |

Energies

Energy Value Units
SCF Done: -1573.05919061 Eh
Zero-point correction 0.266359 Eh
Thermal correction to Energy 0.285894 Eh
Thermal correction to Enthalpy 0.286838 Eh
Thermal correction to Gibbs Free Energy 0.215726 Eh
Sum of electronic and zero-point Energies -1572.792832 Eh
Sum of electronic and thermal Energies -1572.773297 Eh
Sum of electronic and thermal Enthalpies -1572.772352 Eh
Sum of electronic and thermal Free Energies -1572.843464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6227 0.2932 0.0045 3.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1773 -120.6342 -137.0593 4.7387 0.0153 -0.0095

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