GENERAL INFO

Title: 000274093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2O2
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: -414.221992640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -5.4195 0.0005 5.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4427 -38.3636 -47.0644 -3.0812 0.0005 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -414.221994816 Eh
Zero-point correction 0.083296 Eh
Thermal correction to Energy 0.089489 Eh
Thermal correction to Enthalpy 0.090433 Eh
Thermal correction to Gibbs Free Energy 0.052946 Eh
Sum of electronic and zero-point Energies -414.138699 Eh
Sum of electronic and thermal Energies -414.132506 Eh
Sum of electronic and thermal Enthalpies -414.131562 Eh
Sum of electronic and thermal Free Energies -414.169049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 5.4162 0.0005 5.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3869 -38.6084 -47.0643 -3.2388 -0.0005 0.0007

Report data Creative Commons License
This HTML file Creative Commons License