GENERAL INFO

Title: 000089062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56036
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: -587.107724563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 -0.7714 -0.0097 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2597 -76.0118 -79.3380 -15.3605 -0.0223 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -587.107721745 Eh
Zero-point correction 0.169165 Eh
Thermal correction to Energy 0.180287 Eh
Thermal correction to Enthalpy 0.181231 Eh
Thermal correction to Gibbs Free Energy 0.131976 Eh
Sum of electronic and zero-point Energies -586.938557 Eh
Sum of electronic and thermal Energies -586.927435 Eh
Sum of electronic and thermal Enthalpies -586.926491 Eh
Sum of electronic and thermal Free Energies -586.975746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0747 -0.7707 -0.0101 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5247 -75.7478 -79.3379 -15.4942 -0.0247 -0.0034

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