GENERAL INFO

Title: 000099817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -548.006361007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8623 1.3196 -0.0486 4.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6716 -83.2661 -62.7754 1.4662 0.7095 -0.2889

JOB |

Energies

Energy Value Units
SCF Done: -548.006360757 Eh
Zero-point correction 0.152559 Eh
Thermal correction to Energy 0.165138 Eh
Thermal correction to Enthalpy 0.166082 Eh
Thermal correction to Gibbs Free Energy 0.112344 Eh
Sum of electronic and zero-point Energies -547.853802 Eh
Sum of electronic and thermal Energies -547.841223 Eh
Sum of electronic and thermal Enthalpies -547.840279 Eh
Sum of electronic and thermal Free Energies -547.894016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8560 -1.3387 0.0075 4.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4710 -83.4152 -62.7847 -1.3492 -0.0241 -0.0017

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