GENERAL INFO

Title: 000162832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -456.773178084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7043 -1.6888 0.0905 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6864 -53.1135 -63.0981 -4.7122 -0.8515 0.1458

JOB |

Energies

Energy Value Units
SCF Done: -456.773181429 Eh
Zero-point correction 0.160073 Eh
Thermal correction to Energy 0.170272 Eh
Thermal correction to Enthalpy 0.171216 Eh
Thermal correction to Gibbs Free Energy 0.124405 Eh
Sum of electronic and zero-point Energies -456.613108 Eh
Sum of electronic and thermal Energies -456.602909 Eh
Sum of electronic and thermal Enthalpies -456.601965 Eh
Sum of electronic and thermal Free Energies -456.648777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7204 1.6831 -0.0651 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5696 -53.4535 -63.0548 4.7214 1.1016 0.2848

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