GENERAL INFO

Title: 000278682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O2
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: -867.289547388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7198 -0.4421 1.4161 3.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5560 -111.3408 -104.1798 -12.5174 -12.4704 1.2903

JOB |

Energies

Energy Value Units
SCF Done: -867.289514910 Eh
Zero-point correction 0.250762 Eh
Thermal correction to Energy 0.266283 Eh
Thermal correction to Enthalpy 0.267227 Eh
Thermal correction to Gibbs Free Energy 0.206508 Eh
Sum of electronic and zero-point Energies -867.038753 Eh
Sum of electronic and thermal Energies -867.023232 Eh
Sum of electronic and thermal Enthalpies -867.022288 Eh
Sum of electronic and thermal Free Energies -867.083006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6996 -0.5792 -1.4045 3.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5443 -111.4241 -104.3224 11.4721 -13.2972 -0.5059

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