GENERAL INFO

Title: 000255555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5O2
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: -618.130811856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2431 -2.5216 0.1842 6.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0004 -64.9212 -70.2026 3.7689 -0.2412 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -618.130820144 Eh
Zero-point correction 0.137978 Eh
Thermal correction to Energy 0.148876 Eh
Thermal correction to Enthalpy 0.149820 Eh
Thermal correction to Gibbs Free Energy 0.100573 Eh
Sum of electronic and zero-point Energies -617.992842 Eh
Sum of electronic and thermal Energies -617.981944 Eh
Sum of electronic and thermal Enthalpies -617.981000 Eh
Sum of electronic and thermal Free Energies -618.030247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3415 2.2701 0.0031 6.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2278 -64.6617 -70.1953 3.5509 0.0199 0.0005

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