GENERAL INFO

Title: 000121019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92704
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: -547.969006010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7203 1.0272 0.0014 5.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3541 -63.1211 -63.4425 9.9723 -0.0014 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -547.968991900 Eh
Zero-point correction 0.152954 Eh
Thermal correction to Energy 0.164296 Eh
Thermal correction to Enthalpy 0.165240 Eh
Thermal correction to Gibbs Free Energy 0.115716 Eh
Sum of electronic and zero-point Energies -547.816038 Eh
Sum of electronic and thermal Energies -547.804696 Eh
Sum of electronic and thermal Enthalpies -547.803752 Eh
Sum of electronic and thermal Free Energies -547.853275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8083 -0.1975 0.0014 5.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7018 -66.0633 -63.4427 10.1441 0.0022 -0.0028

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