GENERAL INFO

Title: 000011112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -471.690125429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 0.1802 -0.8206 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5505 -61.6844 -58.8347 8.8172 -1.4876 -1.8365

JOB |

Energies

Energy Value Units
SCF Done: -471.690114262 Eh
Zero-point correction 0.129368 Eh
Thermal correction to Energy 0.138550 Eh
Thermal correction to Enthalpy 0.139494 Eh
Thermal correction to Gibbs Free Energy 0.094383 Eh
Sum of electronic and zero-point Energies -471.560746 Eh
Sum of electronic and thermal Energies -471.551564 Eh
Sum of electronic and thermal Enthalpies -471.550620 Eh
Sum of electronic and thermal Free Energies -471.595731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3279 0.1830 -0.8250 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3869 -62.6886 -58.9645 8.2334 -1.6278 -2.1700

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