GENERAL INFO

Title: 000037557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 4 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: -680.455379057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0124 -0.4778 0.0217 6.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9075 -83.9536 -93.7690 -11.9721 -0.0680 1.3099

JOB |

Energies

Energy Value Units
SCF Done: -680.455391703 Eh
Zero-point correction 0.192677 Eh
Thermal correction to Energy 0.205331 Eh
Thermal correction to Enthalpy 0.206276 Eh
Thermal correction to Gibbs Free Energy 0.152156 Eh
Sum of electronic and zero-point Energies -680.262715 Eh
Sum of electronic and thermal Energies -680.250060 Eh
Sum of electronic and thermal Enthalpies -680.249116 Eh
Sum of electronic and thermal Free Energies -680.303235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0208 -0.3552 -0.0113 6.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6906 -84.2598 -93.9380 11.2801 0.5656 -0.5429

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