GENERAL INFO

Title: 000185804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110856
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: -544.664654757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0066 4.9569 0.0007 6.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6205 -63.0296 -57.0469 1.0447 -0.0042 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -544.664660600 Eh
Zero-point correction 0.100218 Eh
Thermal correction to Energy 0.110417 Eh
Thermal correction to Enthalpy 0.111362 Eh
Thermal correction to Gibbs Free Energy 0.063194 Eh
Sum of electronic and zero-point Energies -544.564443 Eh
Sum of electronic and thermal Energies -544.554243 Eh
Sum of electronic and thermal Enthalpies -544.553299 Eh
Sum of electronic and thermal Free Energies -544.601467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1135 -4.8685 0.0029 6.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8055 -63.0404 -57.0469 -1.8594 0.0087 -0.0003

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