GENERAL INFO

Title: 000075520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -508.856979198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8311 4.8672 -0.0005 7.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5212 -52.6465 -60.1552 10.1799 -0.0012 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -508.856981295 Eh
Zero-point correction 0.128720 Eh
Thermal correction to Energy 0.137947 Eh
Thermal correction to Enthalpy 0.138891 Eh
Thermal correction to Gibbs Free Energy 0.094889 Eh
Sum of electronic and zero-point Energies -508.728262 Eh
Sum of electronic and thermal Energies -508.719035 Eh
Sum of electronic and thermal Enthalpies -508.718090 Eh
Sum of electronic and thermal Free Energies -508.762093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2556 4.3079 -0.0005 7.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4806 -54.8270 -60.1551 10.6263 -0.0009 -0.0007

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