GENERAL INFO

Title: 000130785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 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: -1346.15862527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6830 -3.5045 0.8868 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0482 -101.1584 -95.0869 -5.7976 -4.3035 3.3567

JOB |

Energies

Energy Value Units
SCF Done: -1346.15861564 Eh
Zero-point correction 0.187466 Eh
Thermal correction to Energy 0.202900 Eh
Thermal correction to Enthalpy 0.203844 Eh
Thermal correction to Gibbs Free Energy 0.140940 Eh
Sum of electronic and zero-point Energies -1345.971149 Eh
Sum of electronic and thermal Energies -1345.955716 Eh
Sum of electronic and thermal Enthalpies -1345.954772 Eh
Sum of electronic and thermal Free Energies -1346.017676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1134 -2.6656 -1.8645 4.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8749 -96.6897 -98.5239 7.1169 -3.7293 -5.0282

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