GENERAL INFO

Title: 000042385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 1 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: -1383.02357304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2654 -0.7497 -1.2928 2.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4841 -106.3040 -101.5137 -7.9191 -6.3124 4.1631

JOB |

Energies

Energy Value Units
SCF Done: -1383.02359466 Eh
Zero-point correction 0.170125 Eh
Thermal correction to Energy 0.184993 Eh
Thermal correction to Enthalpy 0.185937 Eh
Thermal correction to Gibbs Free Energy 0.126682 Eh
Sum of electronic and zero-point Energies -1382.853469 Eh
Sum of electronic and thermal Energies -1382.838602 Eh
Sum of electronic and thermal Enthalpies -1382.837657 Eh
Sum of electronic and thermal Free Energies -1382.896913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3833 -1.0690 0.7374 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0227 -99.7066 -106.3258 15.8365 -1.2185 -4.0201

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