GENERAL INFO

Title: 000088963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -566.135682427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8276 -2.5605 1.3892 6.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5567 -71.1684 -73.6408 14.6333 -5.2433 0.9208

JOB |

Energies

Energy Value Units
SCF Done: -566.135678417 Eh
Zero-point correction 0.170645 Eh
Thermal correction to Energy 0.182386 Eh
Thermal correction to Enthalpy 0.183330 Eh
Thermal correction to Gibbs Free Energy 0.131805 Eh
Sum of electronic and zero-point Energies -565.965033 Eh
Sum of electronic and thermal Energies -565.953292 Eh
Sum of electronic and thermal Enthalpies -565.952348 Eh
Sum of electronic and thermal Free Energies -566.003874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7609 -3.0427 0.0129 6.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7224 -72.7033 -72.6712 15.3998 -0.0310 0.0362

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