GENERAL INFO

Title: 000130883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 2
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: -680.709165618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9613 -2.7683 0.1619 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6869 -73.6626 -83.6664 3.3282 -1.2835 -2.0119

JOB |

Energies

Energy Value Units
SCF Done: -680.709194528 Eh
Zero-point correction 0.206371 Eh
Thermal correction to Energy 0.220412 Eh
Thermal correction to Enthalpy 0.221356 Eh
Thermal correction to Gibbs Free Energy 0.164911 Eh
Sum of electronic and zero-point Energies -680.502824 Eh
Sum of electronic and thermal Energies -680.488782 Eh
Sum of electronic and thermal Enthalpies -680.487838 Eh
Sum of electronic and thermal Free Energies -680.544283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3851 -2.9095 0.0645 2.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9875 -76.2686 -84.1325 -3.4065 -0.5778 0.9276

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