GENERAL INFO

Title: 000024048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17883
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: -508.715292827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9453 2.1563 -0.0007 9.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4615 -60.0549 -57.3780 1.4058 -0.0007 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -508.715292837 Eh
Zero-point correction 0.125585 Eh
Thermal correction to Energy 0.135264 Eh
Thermal correction to Enthalpy 0.136208 Eh
Thermal correction to Gibbs Free Energy 0.090027 Eh
Sum of electronic and zero-point Energies -508.589707 Eh
Sum of electronic and thermal Energies -508.580029 Eh
Sum of electronic and thermal Enthalpies -508.579085 Eh
Sum of electronic and thermal Free Energies -508.625266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9451 2.1570 -0.0007 9.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3693 -60.3639 -57.3780 2.1553 -0.0004 -0.0020

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