GENERAL INFO

Title: 000096148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -338.088016403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 1.0735 0.0014 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8727 -30.5142 -33.1746 2.2855 -0.0039 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -338.088018491 Eh
Zero-point correction 0.068328 Eh
Thermal correction to Energy 0.074731 Eh
Thermal correction to Enthalpy 0.075675 Eh
Thermal correction to Gibbs Free Energy 0.038232 Eh
Sum of electronic and zero-point Energies -338.019690 Eh
Sum of electronic and thermal Energies -338.013288 Eh
Sum of electronic and thermal Enthalpies -338.012344 Eh
Sum of electronic and thermal Free Energies -338.049787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0831 1.0715 -0.0014 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7148 -30.7825 -33.1746 -2.8475 -0.0038 -0.0008

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