GENERAL INFO

Title: 000192096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -532.948856926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7241 -3.7265 -2.4634 4.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1126 -72.9785 -73.4221 -11.3903 -1.8949 9.6234

JOB |

Energies

Energy Value Units
SCF Done: -532.948816093 Eh
Zero-point correction 0.173222 Eh
Thermal correction to Energy 0.184517 Eh
Thermal correction to Enthalpy 0.185461 Eh
Thermal correction to Gibbs Free Energy 0.135207 Eh
Sum of electronic and zero-point Energies -532.775594 Eh
Sum of electronic and thermal Energies -532.764299 Eh
Sum of electronic and thermal Enthalpies -532.763355 Eh
Sum of electronic and thermal Free Energies -532.813609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 -3.3957 -2.6396 4.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3217 -76.6452 -72.5807 -8.7971 -2.9275 8.8485

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