GENERAL INFO

Title: 000142764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 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: -527.328883058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8790 -4.0826 -0.0082 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1004 -55.2413 -56.8935 7.7150 -0.0237 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -527.328887224 Eh
Zero-point correction 0.091690 Eh
Thermal correction to Energy 0.099534 Eh
Thermal correction to Enthalpy 0.100479 Eh
Thermal correction to Gibbs Free Energy 0.058452 Eh
Sum of electronic and zero-point Energies -527.237197 Eh
Sum of electronic and thermal Energies -527.229353 Eh
Sum of electronic and thermal Enthalpies -527.228409 Eh
Sum of electronic and thermal Free Energies -527.270435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 4.0987 0.0072 4.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1653 -54.9114 -56.8935 -7.6962 0.0215 -0.0075

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