GENERAL INFO

Title: 000130302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -1310.26962770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8732 -3.9148 2.7670 5.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5540 -97.8851 -97.3845 1.9367 -19.4693 -5.5157

JOB |

Energies

Energy Value Units
SCF Done: -1310.26962762 Eh
Zero-point correction 0.210580 Eh
Thermal correction to Energy 0.226323 Eh
Thermal correction to Enthalpy 0.227268 Eh
Thermal correction to Gibbs Free Energy 0.162996 Eh
Sum of electronic and zero-point Energies -1310.059048 Eh
Sum of electronic and thermal Energies -1310.043304 Eh
Sum of electronic and thermal Enthalpies -1310.042360 Eh
Sum of electronic and thermal Free Energies -1310.106632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4026 4.6628 1.9291 5.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1110 -93.7421 -102.7378 5.4491 16.5830 4.3057

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