GENERAL INFO

Title: 000090175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57546
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: -587.211192046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4864 -3.1443 -0.3329 8.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1816 -71.8935 -70.6552 -2.9442 0.0098 -1.0184

JOB |

Energies

Energy Value Units
SCF Done: -587.211207674 Eh
Zero-point correction 0.181566 Eh
Thermal correction to Energy 0.193707 Eh
Thermal correction to Enthalpy 0.194651 Eh
Thermal correction to Gibbs Free Energy 0.142995 Eh
Sum of electronic and zero-point Energies -587.029642 Eh
Sum of electronic and thermal Energies -587.017501 Eh
Sum of electronic and thermal Enthalpies -587.016557 Eh
Sum of electronic and thermal Free Energies -587.068213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5290 2.9512 -0.8000 8.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5650 -72.7526 -69.9547 3.1758 -0.8365 -0.0377

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