GENERAL INFO

Title: 000118846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -587.299772301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4197 -4.6071 0.7298 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9774 -72.2824 -73.7502 -2.2363 1.1731 -0.0556

JOB |

Energies

Energy Value Units
SCF Done: -587.299771755 Eh
Zero-point correction 0.181784 Eh
Thermal correction to Energy 0.194311 Eh
Thermal correction to Enthalpy 0.195255 Eh
Thermal correction to Gibbs Free Energy 0.141337 Eh
Sum of electronic and zero-point Energies -587.117988 Eh
Sum of electronic and thermal Energies -587.105461 Eh
Sum of electronic and thermal Enthalpies -587.104517 Eh
Sum of electronic and thermal Free Energies -587.158435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4525 -4.1235 -2.1581 4.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4530 -72.9197 -73.6484 0.7893 1.4275 0.2835

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