GENERAL INFO

Title: 000004173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 3
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: -623.104095897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1582 -1.7199 1.0323 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9955 -75.7913 -68.4596 0.9213 2.6256 -0.7073

JOB |

Energies

Energy Value Units
SCF Done: -623.104083985 Eh
Zero-point correction 0.158295 Eh
Thermal correction to Energy 0.170193 Eh
Thermal correction to Enthalpy 0.171137 Eh
Thermal correction to Gibbs Free Energy 0.119551 Eh
Sum of electronic and zero-point Energies -622.945789 Eh
Sum of electronic and thermal Energies -622.933891 Eh
Sum of electronic and thermal Enthalpies -622.932947 Eh
Sum of electronic and thermal Free Energies -622.984533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1023 1.8684 0.9394 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4661 -75.6626 -68.5987 1.1150 -2.7398 1.0160

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