GENERAL INFO

Title: 000237623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S2
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: -1193.74494186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 3.3473 0.0007 3.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4875 -72.3747 -83.7004 0.0259 0.6370 -0.4035

JOB |

Energies

Energy Value Units
SCF Done: -1193.74494192 Eh
Zero-point correction 0.147953 Eh
Thermal correction to Energy 0.160583 Eh
Thermal correction to Enthalpy 0.161527 Eh
Thermal correction to Gibbs Free Energy 0.108215 Eh
Sum of electronic and zero-point Energies -1193.596989 Eh
Sum of electronic and thermal Energies -1193.584359 Eh
Sum of electronic and thermal Enthalpies -1193.583415 Eh
Sum of electronic and thermal Free Energies -1193.636727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.3474 0.0129 3.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4632 -70.8492 -83.7248 0.0003 -0.0346 0.0681

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