GENERAL INFO

Title: 000234412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O4
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: -798.850500637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1362 -0.4125 3.9843 4.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5953 -98.3092 -93.4932 -12.5798 -11.9252 3.0558

JOB |

Energies

Energy Value Units
SCF Done: -798.850506889 Eh
Zero-point correction 0.237363 Eh
Thermal correction to Energy 0.253436 Eh
Thermal correction to Enthalpy 0.254380 Eh
Thermal correction to Gibbs Free Energy 0.192615 Eh
Sum of electronic and zero-point Energies -798.613144 Eh
Sum of electronic and thermal Energies -798.597071 Eh
Sum of electronic and thermal Enthalpies -798.596127 Eh
Sum of electronic and thermal Free Energies -798.657892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0464 -3.9458 -0.9220 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6060 -95.5527 -97.4610 -7.0619 -16.7278 3.9550

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