GENERAL INFO

Title: 000085598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54137
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: -544.662753304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6702 2.8179 0.5357 3.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8838 -57.8948 -53.9339 -3.7230 -0.6807 -0.3198

JOB |

Energies

Energy Value Units
SCF Done: -544.662770045 Eh
Zero-point correction 0.102895 Eh
Thermal correction to Energy 0.111544 Eh
Thermal correction to Enthalpy 0.112488 Eh
Thermal correction to Gibbs Free Energy 0.068844 Eh
Sum of electronic and zero-point Energies -544.559875 Eh
Sum of electronic and thermal Energies -544.551226 Eh
Sum of electronic and thermal Enthalpies -544.550282 Eh
Sum of electronic and thermal Free Energies -544.593926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6075 -2.8331 0.6368 3.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7232 -58.1895 -53.9417 -4.2103 0.7944 0.4508

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