GENERAL INFO

Title: 000235448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5S
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: -943.192259917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9892 -0.2253 0.0487 3.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8334 -69.5059 -85.3972 0.6936 -1.0457 3.1505

JOB |

Energies

Energy Value Units
SCF Done: -943.192269355 Eh
Zero-point correction 0.164449 Eh
Thermal correction to Energy 0.177124 Eh
Thermal correction to Enthalpy 0.178068 Eh
Thermal correction to Gibbs Free Energy 0.124828 Eh
Sum of electronic and zero-point Energies -943.027821 Eh
Sum of electronic and thermal Energies -943.015145 Eh
Sum of electronic and thermal Enthalpies -943.014201 Eh
Sum of electronic and thermal Free Energies -943.067441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8883 -0.9194 -0.0028 3.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2745 -69.1820 -86.0464 -0.8301 0.0060 0.0051

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