GENERAL INFO

Title: 000255880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.708589496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.8430 0.0003 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4805 -79.6080 -95.9953 0.0000 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -797.708589496 Eh
Zero-point correction 0.214196 Eh
Thermal correction to Energy 0.229901 Eh
Thermal correction to Enthalpy 0.230845 Eh
Thermal correction to Gibbs Free Energy 0.169282 Eh
Sum of electronic and zero-point Energies -797.494393 Eh
Sum of electronic and thermal Energies -797.478689 Eh
Sum of electronic and thermal Enthalpies -797.477745 Eh
Sum of electronic and thermal Free Energies -797.539307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.8430 -0.0003 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4805 -80.4598 -95.9953 0.0000 -0.0005 0.0001

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