GENERAL INFO

Title: 000083249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55526
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: -508.724213279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8349 1.6910 -0.6190 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4224 -59.7467 -57.4678 -8.6510 0.0749 -1.0535

JOB |

Energies

Energy Value Units
SCF Done: -508.724213412 Eh
Zero-point correction 0.126702 Eh
Thermal correction to Energy 0.136006 Eh
Thermal correction to Enthalpy 0.136950 Eh
Thermal correction to Gibbs Free Energy 0.090720 Eh
Sum of electronic and zero-point Energies -508.597512 Eh
Sum of electronic and thermal Energies -508.588208 Eh
Sum of electronic and thermal Enthalpies -508.587264 Eh
Sum of electronic and thermal Free Energies -508.633493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8854 -1.5436 -0.6080 5.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3967 -60.4704 -57.4937 -8.4897 0.0672 1.1246

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