GENERAL INFO

Title: 000223310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3S2
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: -1348.29537125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5814 -0.6597 3.3857 4.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6904 -94.1733 -108.0705 12.3766 -12.8718 -4.5042

JOB |

Energies

Energy Value Units
SCF Done: -1348.29540081 Eh
Zero-point correction 0.212805 Eh
Thermal correction to Energy 0.230017 Eh
Thermal correction to Enthalpy 0.230961 Eh
Thermal correction to Gibbs Free Energy 0.166136 Eh
Sum of electronic and zero-point Energies -1348.082596 Eh
Sum of electronic and thermal Energies -1348.065384 Eh
Sum of electronic and thermal Enthalpies -1348.064440 Eh
Sum of electronic and thermal Free Energies -1348.129265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5166 2.5678 2.4015 4.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2777 -94.4253 -107.6393 17.0648 2.6936 -5.7804

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