GENERAL INFO

Title: 000193486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115982
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: -456.801156062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6291 -0.3796 0.3574 2.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4071 -56.8626 -62.7212 2.4033 -1.3216 -2.0849

JOB |

Energies

Energy Value Units
SCF Done: -456.801133420 Eh
Zero-point correction 0.160178 Eh
Thermal correction to Energy 0.170460 Eh
Thermal correction to Enthalpy 0.171404 Eh
Thermal correction to Gibbs Free Energy 0.123925 Eh
Sum of electronic and zero-point Energies -456.640956 Eh
Sum of electronic and thermal Energies -456.630674 Eh
Sum of electronic and thermal Enthalpies -456.629729 Eh
Sum of electronic and thermal Free Energies -456.677208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6170 -0.5152 0.2656 2.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4691 -56.1179 -63.4070 2.8118 -0.6122 0.0557

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