GENERAL INFO

Title: 000264759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O
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: -811.810522562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5116 2.6156 2.8153 15.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0256 -96.3608 -96.9021 5.7902 -20.5450 -1.5815

JOB |

Energies

Energy Value Units
SCF Done: -811.810578967 Eh
Zero-point correction 0.219954 Eh
Thermal correction to Energy 0.234677 Eh
Thermal correction to Enthalpy 0.235621 Eh
Thermal correction to Gibbs Free Energy 0.176847 Eh
Sum of electronic and zero-point Energies -811.590625 Eh
Sum of electronic and thermal Energies -811.575902 Eh
Sum of electronic and thermal Enthalpies -811.574958 Eh
Sum of electronic and thermal Free Energies -811.633732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7462 1.5258 -2.3630 15.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6229 -100.4585 -96.0332 -22.0587 10.4414 -0.4115

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