GENERAL INFO

Title: 000001663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/753
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: -456.828440154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0910 -0.1287 1.7145 1.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6229 -59.0295 -61.9924 5.7199 2.5427 -0.1429

JOB |

Energies

Energy Value Units
SCF Done: -456.828430287 Eh
Zero-point correction 0.162559 Eh
Thermal correction to Energy 0.172500 Eh
Thermal correction to Enthalpy 0.173444 Eh
Thermal correction to Gibbs Free Energy 0.127068 Eh
Sum of electronic and zero-point Energies -456.665871 Eh
Sum of electronic and thermal Energies -456.655930 Eh
Sum of electronic and thermal Enthalpies -456.654986 Eh
Sum of electronic and thermal Free Energies -456.701362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 0.6865 -1.5782 1.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9951 -58.6816 -61.8060 -5.4266 -3.9301 0.8050

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