GENERAL INFO

Title: 000076682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -679.435005984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -0.7137 0.0129 0.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5744 -88.0802 -81.6530 0.1446 6.8718 0.0461

JOB |

Energies

Energy Value Units
SCF Done: -679.434975086 Eh
Zero-point correction 0.180776 Eh
Thermal correction to Energy 0.195455 Eh
Thermal correction to Enthalpy 0.196399 Eh
Thermal correction to Gibbs Free Energy 0.137101 Eh
Sum of electronic and zero-point Energies -679.254199 Eh
Sum of electronic and thermal Energies -679.239520 Eh
Sum of electronic and thermal Enthalpies -679.238576 Eh
Sum of electronic and thermal Free Energies -679.297874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 0.7144 -0.0092 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8671 -88.2203 -85.3612 -0.0478 -8.1596 -0.0303

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