GENERAL INFO

Title: 000095157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 2
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: -453.501087295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9987 2.1438 0.0000 2.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9383 -40.0068 -52.8104 -9.9461 -0.0020 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -453.501080050 Eh
Zero-point correction 0.110325 Eh
Thermal correction to Energy 0.118566 Eh
Thermal correction to Enthalpy 0.119510 Eh
Thermal correction to Gibbs Free Energy 0.077438 Eh
Sum of electronic and zero-point Energies -453.390755 Eh
Sum of electronic and thermal Energies -453.382514 Eh
Sum of electronic and thermal Enthalpies -453.381570 Eh
Sum of electronic and thermal Free Energies -453.423642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1276 -2.0789 0.0000 2.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6870 -41.6831 -52.8103 11.7076 0.0021 -0.0004

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