GENERAL INFO

Title: 000127455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3
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: -397.729550907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6140 4.5211 -0.3366 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1509 -50.0070 -55.2267 7.0726 0.1227 -1.7002

JOB |

Energies

Energy Value Units
SCF Done: -397.729546071 Eh
Zero-point correction 0.146520 Eh
Thermal correction to Energy 0.155521 Eh
Thermal correction to Enthalpy 0.156465 Eh
Thermal correction to Gibbs Free Energy 0.111752 Eh
Sum of electronic and zero-point Energies -397.583027 Eh
Sum of electronic and thermal Energies -397.574025 Eh
Sum of electronic and thermal Enthalpies -397.573081 Eh
Sum of electronic and thermal Free Energies -397.617794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5778 -4.5297 0.4718 5.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8456 -50.7285 -55.1288 -7.9189 0.2518 -1.7803

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