GENERAL INFO

Title: 000120824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -1232.88219610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8602 -0.4844 0.6181 3.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7780 -112.5876 -87.5903 -9.3048 3.7838 7.5622

JOB |

Energies

Energy Value Units
SCF Done: -1232.88218501 Eh
Zero-point correction 0.172498 Eh
Thermal correction to Energy 0.187587 Eh
Thermal correction to Enthalpy 0.188532 Eh
Thermal correction to Gibbs Free Energy 0.128060 Eh
Sum of electronic and zero-point Energies -1232.709687 Eh
Sum of electronic and thermal Energies -1232.694598 Eh
Sum of electronic and thermal Enthalpies -1232.693653 Eh
Sum of electronic and thermal Free Energies -1232.754125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8667 -3.4439 0.4131 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7222 -87.9921 -86.4060 11.6237 3.9422 -0.0524

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