GENERAL INFO

Title: 000085918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 2
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: -626.594507685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9475 -4.6563 2.8279 6.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4022 -73.1627 -72.5547 -5.6507 7.6963 0.2052

JOB |

Energies

Energy Value Units
SCF Done: -626.594483745 Eh
Zero-point correction 0.211610 Eh
Thermal correction to Energy 0.225022 Eh
Thermal correction to Enthalpy 0.225966 Eh
Thermal correction to Gibbs Free Energy 0.172952 Eh
Sum of electronic and zero-point Energies -626.382874 Eh
Sum of electronic and thermal Energies -626.369462 Eh
Sum of electronic and thermal Enthalpies -626.368517 Eh
Sum of electronic and thermal Free Energies -626.421532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0239 4.9759 -2.1131 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6727 -72.0975 -74.0829 5.9588 -8.4495 0.6378

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