GENERAL INFO

Title: 000147642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -496.114985537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1106 -1.4153 2.1548 4.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2065 -66.5140 -68.5083 0.4633 -6.8220 2.8455

JOB |

Energies

Energy Value Units
SCF Done: -496.114981309 Eh
Zero-point correction 0.188520 Eh
Thermal correction to Energy 0.199499 Eh
Thermal correction to Enthalpy 0.200443 Eh
Thermal correction to Gibbs Free Energy 0.151291 Eh
Sum of electronic and zero-point Energies -495.926461 Eh
Sum of electronic and thermal Energies -495.915482 Eh
Sum of electronic and thermal Enthalpies -495.914538 Eh
Sum of electronic and thermal Free Energies -495.963690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1081 1.4770 2.1166 4.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6307 -66.5301 -68.5854 0.4207 6.6245 -2.7230

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