GENERAL INFO

Title: 000167972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -587.097284061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6687 7.1601 -0.0074 7.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8820 -68.5599 -79.3501 14.6787 -0.0287 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -587.097286331 Eh
Zero-point correction 0.168384 Eh
Thermal correction to Energy 0.177969 Eh
Thermal correction to Enthalpy 0.178913 Eh
Thermal correction to Gibbs Free Energy 0.133062 Eh
Sum of electronic and zero-point Energies -586.928902 Eh
Sum of electronic and thermal Energies -586.919317 Eh
Sum of electronic and thermal Enthalpies -586.918373 Eh
Sum of electronic and thermal Free Energies -586.964224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7668 -7.1503 0.0074 7.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6793 -69.3654 -79.3500 -13.6472 0.0278 0.0107

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