GENERAL INFO

Title: 000065245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38589
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: -508.867272904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5470 -6.5974 -0.0001 7.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3792 -50.1514 -60.2113 7.8795 0.0015 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -508.867279179 Eh
Zero-point correction 0.128097 Eh
Thermal correction to Energy 0.137108 Eh
Thermal correction to Enthalpy 0.138052 Eh
Thermal correction to Gibbs Free Energy 0.094370 Eh
Sum of electronic and zero-point Energies -508.739182 Eh
Sum of electronic and thermal Energies -508.730171 Eh
Sum of electronic and thermal Enthalpies -508.729227 Eh
Sum of electronic and thermal Free Energies -508.772910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 6.5298 -0.0003 7.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2047 -51.0757 -60.2113 -7.8907 0.0007 -0.0055

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