GENERAL INFO

Title: 000043408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -512.137659828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8020 -1.7287 -0.0117 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0570 -68.0643 -65.1894 -0.2938 0.0105 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -512.137645222 Eh
Zero-point correction 0.176713 Eh
Thermal correction to Energy 0.187779 Eh
Thermal correction to Enthalpy 0.188724 Eh
Thermal correction to Gibbs Free Energy 0.140315 Eh
Sum of electronic and zero-point Energies -511.960933 Eh
Sum of electronic and thermal Energies -511.949866 Eh
Sum of electronic and thermal Enthalpies -511.948922 Eh
Sum of electronic and thermal Free Energies -511.997330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8317 -1.6972 0.0010 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3475 -68.2561 -65.1894 -0.0909 0.0014 0.0052

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