GENERAL INFO

Title: 000001932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -736.907045379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1826 -0.3478 -1.3651 3.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3859 -97.1711 -95.2829 -8.3396 -1.1442 0.7971

JOB |

Energies

Energy Value Units
SCF Done: -736.907042778 Eh
Zero-point correction 0.233060 Eh
Thermal correction to Energy 0.246254 Eh
Thermal correction to Enthalpy 0.247198 Eh
Thermal correction to Gibbs Free Energy 0.192278 Eh
Sum of electronic and zero-point Energies -736.673983 Eh
Sum of electronic and thermal Energies -736.660789 Eh
Sum of electronic and thermal Enthalpies -736.659845 Eh
Sum of electronic and thermal Free Energies -736.714765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1886 -0.6227 1.2479 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8966 -97.1043 -95.6137 8.0892 -0.1821 -1.1619

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