GENERAL INFO

Title: 000000777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 1
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: -472.915585333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5049 -0.7552 -0.9827 4.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4544 -57.3731 -61.3607 -3.2226 3.4852 -1.9067

JOB |

Energies

Energy Value Units
SCF Done: -472.915560308 Eh
Zero-point correction 0.150769 Eh
Thermal correction to Energy 0.160594 Eh
Thermal correction to Enthalpy 0.161538 Eh
Thermal correction to Gibbs Free Energy 0.115499 Eh
Sum of electronic and zero-point Energies -472.764791 Eh
Sum of electronic and thermal Energies -472.754966 Eh
Sum of electronic and thermal Enthalpies -472.754022 Eh
Sum of electronic and thermal Free Energies -472.800061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5349 0.3822 1.0576 4.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8771 -56.5194 -61.9572 4.4406 -2.5002 -1.2678

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