GENERAL INFO

Title: 000179997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 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: -772.818820321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 -5.4495 1.5762 5.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9026 -95.1646 -95.0660 -23.3717 -1.8528 1.5377

JOB |

Energies

Energy Value Units
SCF Done: -772.818863172 Eh
Zero-point correction 0.207391 Eh
Thermal correction to Energy 0.221436 Eh
Thermal correction to Enthalpy 0.222381 Eh
Thermal correction to Gibbs Free Energy 0.167111 Eh
Sum of electronic and zero-point Energies -772.611473 Eh
Sum of electronic and thermal Energies -772.597427 Eh
Sum of electronic and thermal Enthalpies -772.596483 Eh
Sum of electronic and thermal Free Energies -772.651752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -5.2696 -1.9317 5.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7984 -97.7569 -95.2820 22.3062 -1.1268 -2.5103

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