GENERAL INFO

Title: 000251805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6N6S
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: -843.808359574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0047 -0.4078 0.4828 5.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7587 -56.9952 -68.8653 0.1934 2.9028 -2.0913

JOB |

Energies

Energy Value Units
SCF Done: -843.808350844 Eh
Zero-point correction 0.113495 Eh
Thermal correction to Energy 0.123273 Eh
Thermal correction to Enthalpy 0.124217 Eh
Thermal correction to Gibbs Free Energy 0.078791 Eh
Sum of electronic and zero-point Energies -843.694856 Eh
Sum of electronic and thermal Energies -843.685078 Eh
Sum of electronic and thermal Enthalpies -843.684134 Eh
Sum of electronic and thermal Free Energies -843.729560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0235 -0.1638 0.4271 5.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8487 -56.8728 -69.1019 -0.5203 -2.8804 1.2591

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