GENERAL INFO

Title: 000209723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.107765345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3289 3.2323 0.0330 8.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8995 -53.9912 -70.1284 -11.8357 0.1682 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -532.107765538 Eh
Zero-point correction 0.164526 Eh
Thermal correction to Energy 0.174610 Eh
Thermal correction to Enthalpy 0.175554 Eh
Thermal correction to Gibbs Free Energy 0.127683 Eh
Sum of electronic and zero-point Energies -531.943239 Eh
Sum of electronic and thermal Energies -531.933156 Eh
Sum of electronic and thermal Enthalpies -531.932211 Eh
Sum of electronic and thermal Free Energies -531.980083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9163 3.2829 0.0505 8.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1547 -54.0631 -70.1278 -11.9290 0.2324 0.0220

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