GENERAL INFO

Title: 000244520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149167
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: -1193.73521527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 -3.8721 -2.0259 4.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5120 -77.0970 -81.5831 -5.9254 3.2530 0.2341

JOB |

Energies

Energy Value Units
SCF Done: -1193.73521484 Eh
Zero-point correction 0.148065 Eh
Thermal correction to Energy 0.160569 Eh
Thermal correction to Enthalpy 0.161513 Eh
Thermal correction to Gibbs Free Energy 0.108350 Eh
Sum of electronic and zero-point Energies -1193.587150 Eh
Sum of electronic and thermal Energies -1193.574646 Eh
Sum of electronic and thermal Enthalpies -1193.573702 Eh
Sum of electronic and thermal Free Energies -1193.626864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4192 4.1609 1.3542 4.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1849 -76.0054 -81.3144 5.0344 -4.4693 -1.0569

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