GENERAL INFO

Title: 000276325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O
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: -702.480055670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7217 0.5368 0.0399 0.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2285 -84.3270 -99.5445 -2.7164 -2.6485 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -702.480023658 Eh
Zero-point correction 0.210025 Eh
Thermal correction to Energy 0.223069 Eh
Thermal correction to Enthalpy 0.224013 Eh
Thermal correction to Gibbs Free Energy 0.168897 Eh
Sum of electronic and zero-point Energies -702.269999 Eh
Sum of electronic and thermal Energies -702.256955 Eh
Sum of electronic and thermal Enthalpies -702.256011 Eh
Sum of electronic and thermal Free Energies -702.311127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7580 0.4796 -0.0739 0.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7596 -84.5822 -99.8331 1.2942 -1.1229 -0.7580

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