GENERAL INFO

Title: 000096967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -1439.56506665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7933 0.5182 0.0003 5.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1002 -114.2424 -110.0766 6.6707 -0.0058 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1439.56502974 Eh
Zero-point correction 0.210984 Eh
Thermal correction to Energy 0.227508 Eh
Thermal correction to Enthalpy 0.228453 Eh
Thermal correction to Gibbs Free Energy 0.165514 Eh
Sum of electronic and zero-point Energies -1439.354046 Eh
Sum of electronic and thermal Energies -1439.337521 Eh
Sum of electronic and thermal Enthalpies -1439.336577 Eh
Sum of electronic and thermal Free Energies -1439.399515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7278 -1.0149 -0.0003 5.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1294 -113.1843 -110.0761 -6.9819 0.0028 -0.0001

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