GENERAL INFO

Title: 000067051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 3
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: -544.750880852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 -0.0059 -1.5069 1.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8319 -64.0729 -57.7639 0.0172 3.2470 0.0273

JOB |

Energies

Energy Value Units
SCF Done: -544.750858476 Eh
Zero-point correction 0.104378 Eh
Thermal correction to Energy 0.113369 Eh
Thermal correction to Enthalpy 0.114314 Eh
Thermal correction to Gibbs Free Energy 0.070123 Eh
Sum of electronic and zero-point Energies -544.646480 Eh
Sum of electronic and thermal Energies -544.637489 Eh
Sum of electronic and thermal Enthalpies -544.636545 Eh
Sum of electronic and thermal Free Energies -544.680735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -0.0003 1.5558 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4896 -64.0734 -56.9670 -0.0008 2.7068 -0.0011

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