GENERAL INFO

Title: 000094881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 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: -526.125613637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1181 -4.6312 0.0006 4.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2561 -53.7360 -54.7923 2.7999 0.0024 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -526.125613655 Eh
Zero-point correction 0.067641 Eh
Thermal correction to Energy 0.075759 Eh
Thermal correction to Enthalpy 0.076703 Eh
Thermal correction to Gibbs Free Energy 0.033772 Eh
Sum of electronic and zero-point Energies -526.057972 Eh
Sum of electronic and thermal Energies -526.049855 Eh
Sum of electronic and thermal Enthalpies -526.048910 Eh
Sum of electronic and thermal Free Energies -526.091842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 4.6158 -0.0006 4.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9054 -53.8260 -54.7923 -3.6439 -0.0024 0.0005

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