GENERAL INFO

Title: 000257202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5OS2
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: -1415.11514550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6955 -0.6365 0.0027 6.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4749 -73.6152 -107.0589 11.8744 0.0127 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1415.11514306 Eh
Zero-point correction 0.147613 Eh
Thermal correction to Energy 0.161287 Eh
Thermal correction to Enthalpy 0.162231 Eh
Thermal correction to Gibbs Free Energy 0.106568 Eh
Sum of electronic and zero-point Energies -1414.967530 Eh
Sum of electronic and thermal Energies -1414.953856 Eh
Sum of electronic and thermal Enthalpies -1414.952912 Eh
Sum of electronic and thermal Free Energies -1415.008575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7214 0.2400 -0.0007 6.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3732 -75.0891 -107.0591 -14.9716 -0.0033 0.0024

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