GENERAL INFO

Title: 000252956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3
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: -397.741603884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 5.8495 0.0564 6.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9205 -53.8271 -55.9801 0.5721 0.0771 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -397.741596219 Eh
Zero-point correction 0.144897 Eh
Thermal correction to Energy 0.154048 Eh
Thermal correction to Enthalpy 0.154993 Eh
Thermal correction to Gibbs Free Energy 0.111131 Eh
Sum of electronic and zero-point Energies -397.596699 Eh
Sum of electronic and thermal Energies -397.587548 Eh
Sum of electronic and thermal Enthalpies -397.586604 Eh
Sum of electronic and thermal Free Energies -397.630466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5882 5.8829 0.0063 6.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1037 -54.6299 -55.9800 -0.8313 0.0010 0.0167

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