GENERAL INFO

Title: 000076634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -1192.51010087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0741 -4.5480 -0.3308 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0357 -77.5971 -81.4590 -6.4338 0.4068 0.7025

JOB |

Energies

Energy Value Units
SCF Done: -1192.51007767 Eh
Zero-point correction 0.128500 Eh
Thermal correction to Energy 0.138901 Eh
Thermal correction to Enthalpy 0.139845 Eh
Thermal correction to Gibbs Free Energy 0.092173 Eh
Sum of electronic and zero-point Energies -1192.381578 Eh
Sum of electronic and thermal Energies -1192.371177 Eh
Sum of electronic and thermal Enthalpies -1192.370233 Eh
Sum of electronic and thermal Free Energies -1192.417904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6528 -4.7963 0.4478 5.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5471 -79.3174 -81.3684 6.8129 0.7683 -0.8500

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