GENERAL INFO

Title: 000005781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -563.388780739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1670 0.0006 -0.0002 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2075 -61.4330 -53.0597 -0.0016 0.0024 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -563.388780740 Eh
Zero-point correction 0.069146 Eh
Thermal correction to Energy 0.077219 Eh
Thermal correction to Enthalpy 0.078163 Eh
Thermal correction to Gibbs Free Energy 0.035501 Eh
Sum of electronic and zero-point Energies -563.319635 Eh
Sum of electronic and thermal Energies -563.311562 Eh
Sum of electronic and thermal Enthalpies -563.310618 Eh
Sum of electronic and thermal Free Energies -563.353280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1670 0.0002 -0.0002 3.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3426 -61.4330 -53.0597 -0.0004 0.0024 0.0002

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