GENERAL INFO

Title: 000084653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 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: -1278.64161335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2314 -0.4034 -0.2232 4.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5723 -86.2595 -84.0543 7.0647 -5.9753 -0.6003

JOB |

Energies

Energy Value Units
SCF Done: -1278.64162852 Eh
Zero-point correction 0.098948 Eh
Thermal correction to Energy 0.109300 Eh
Thermal correction to Enthalpy 0.110244 Eh
Thermal correction to Gibbs Free Energy 0.061226 Eh
Sum of electronic and zero-point Energies -1278.542680 Eh
Sum of electronic and thermal Energies -1278.532328 Eh
Sum of electronic and thermal Enthalpies -1278.531384 Eh
Sum of electronic and thermal Free Energies -1278.580403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2243 -0.5169 0.0734 4.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5212 -84.4004 -84.8422 -7.4991 -1.4051 2.0453

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