GENERAL INFO

Title: 000238733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145256
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: -1193.73016444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -1.2464 0.0177 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9911 -74.5179 -83.6201 -0.0462 0.6564 0.1031

JOB |

Energies

Energy Value Units
SCF Done: -1193.73016516 Eh
Zero-point correction 0.147522 Eh
Thermal correction to Energy 0.160489 Eh
Thermal correction to Enthalpy 0.161433 Eh
Thermal correction to Gibbs Free Energy 0.106617 Eh
Sum of electronic and zero-point Energies -1193.582643 Eh
Sum of electronic and thermal Energies -1193.569676 Eh
Sum of electronic and thermal Enthalpies -1193.568732 Eh
Sum of electronic and thermal Free Energies -1193.623548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.2464 0.0127 1.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9654 -74.9865 -83.6417 0.0003 0.0416 0.0098

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