GENERAL INFO

Title: 000021422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -1193.72273225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7849 -0.0052 -0.1007 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2060 -87.4396 -80.6008 0.0254 0.2485 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1193.72273227 Eh
Zero-point correction 0.145634 Eh
Thermal correction to Energy 0.157795 Eh
Thermal correction to Enthalpy 0.158740 Eh
Thermal correction to Gibbs Free Energy 0.106118 Eh
Sum of electronic and zero-point Energies -1193.577099 Eh
Sum of electronic and thermal Energies -1193.564937 Eh
Sum of electronic and thermal Enthalpies -1193.563993 Eh
Sum of electronic and thermal Free Energies -1193.616614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.7851 0.0962 2.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4394 -65.4967 -80.5987 0.0552 -0.0003 0.2796

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