GENERAL INFO

Title: 000238762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S
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: -795.755028520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9626 -1.9457 0.0440 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5285 -63.4096 -69.9478 10.8106 -0.4421 -0.3003

JOB |

Energies

Energy Value Units
SCF Done: -795.755028085 Eh
Zero-point correction 0.147981 Eh
Thermal correction to Energy 0.158473 Eh
Thermal correction to Enthalpy 0.159417 Eh
Thermal correction to Gibbs Free Energy 0.110778 Eh
Sum of electronic and zero-point Energies -795.607047 Eh
Sum of electronic and thermal Energies -795.596555 Eh
Sum of electronic and thermal Enthalpies -795.595611 Eh
Sum of electronic and thermal Free Energies -795.644250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9348 -1.9596 0.0095 2.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3080 -63.6157 -69.9597 -11.4116 -0.0034 0.0041

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