GENERAL INFO

Title: 000022601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 4
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: -602.434554838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6859 -0.2414 0.0754 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8526 -56.1448 -62.3522 -15.4859 -0.0901 0.5394

JOB |

Energies

Energy Value Units
SCF Done: -602.434553703 Eh
Zero-point correction 0.093036 Eh
Thermal correction to Energy 0.102732 Eh
Thermal correction to Enthalpy 0.103676 Eh
Thermal correction to Gibbs Free Energy 0.057074 Eh
Sum of electronic and zero-point Energies -602.341517 Eh
Sum of electronic and thermal Energies -602.331822 Eh
Sum of electronic and thermal Enthalpies -602.330878 Eh
Sum of electronic and thermal Free Energies -602.377479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6820 0.3041 0.0022 3.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4669 -56.6541 -62.3729 15.8546 -0.0128 0.0011

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