GENERAL INFO

Title: 000264522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5OS2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1647.05807730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7122 0.2127 0.0005 2.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3655 -143.8532 -129.8341 -5.0421 -0.0061 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1647.05807201 Eh
Zero-point correction 0.251060 Eh
Thermal correction to Energy 0.270577 Eh
Thermal correction to Enthalpy 0.271522 Eh
Thermal correction to Gibbs Free Energy 0.199523 Eh
Sum of electronic and zero-point Energies -1646.807012 Eh
Sum of electronic and thermal Energies -1646.787495 Eh
Sum of electronic and thermal Enthalpies -1646.786550 Eh
Sum of electronic and thermal Free Energies -1646.858549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7021 -0.3171 -0.0006 2.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3112 -143.5425 -129.8339 3.6507 0.0055 0.0005

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