GENERAL INFO

Title: 000028545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -624.176939544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3303 0.9450 -0.0055 2.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2644 -83.1823 -77.6744 -11.8002 0.7339 -0.0177

JOB |

Energies

Energy Value Units
SCF Done: -624.176940755 Eh
Zero-point correction 0.166594 Eh
Thermal correction to Energy 0.178620 Eh
Thermal correction to Enthalpy 0.179564 Eh
Thermal correction to Gibbs Free Energy 0.127265 Eh
Sum of electronic and zero-point Energies -624.010347 Eh
Sum of electronic and thermal Energies -623.998321 Eh
Sum of electronic and thermal Enthalpies -623.997376 Eh
Sum of electronic and thermal Free Energies -624.049676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3229 0.9632 0.0041 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4255 -83.4056 -77.6860 11.4667 -0.0061 0.0206

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