GENERAL INFO

Title: 000099621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -528.661686439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1582 2.9550 0.0444 3.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6052 -57.1873 -55.9210 8.4731 -1.9337 1.9923

JOB |

Energies

Energy Value Units
SCF Done: -528.661663685 Eh
Zero-point correction 0.115297 Eh
Thermal correction to Energy 0.124133 Eh
Thermal correction to Enthalpy 0.125078 Eh
Thermal correction to Gibbs Free Energy 0.080729 Eh
Sum of electronic and zero-point Energies -528.546366 Eh
Sum of electronic and thermal Energies -528.537530 Eh
Sum of electronic and thermal Enthalpies -528.536586 Eh
Sum of electronic and thermal Free Energies -528.580935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1320 2.9639 -0.1017 3.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0268 -56.9071 -55.7360 8.4495 -1.2024 1.2610

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