GENERAL INFO

Title: 000026106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 4
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: -698.230632213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3189 2.9558 2.5294 7.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9369 -79.5455 -73.7176 13.2388 -2.3106 -0.3261

JOB |

Energies

Energy Value Units
SCF Done: -698.230627026 Eh
Zero-point correction 0.162378 Eh
Thermal correction to Energy 0.175021 Eh
Thermal correction to Enthalpy 0.175965 Eh
Thermal correction to Gibbs Free Energy 0.121641 Eh
Sum of electronic and zero-point Energies -698.068249 Eh
Sum of electronic and thermal Energies -698.055606 Eh
Sum of electronic and thermal Enthalpies -698.054662 Eh
Sum of electronic and thermal Free Energies -698.108986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4375 2.4127 2.7932 7.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7542 -77.6914 -74.0061 13.7213 -0.9395 -0.9981

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