GENERAL INFO

Title: 000264088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167201
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: -797.674191589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1966 -4.1523 -1.3442 5.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0636 -93.5300 -91.6404 7.5918 -4.1303 1.9143

JOB |

Energies

Energy Value Units
SCF Done: -797.674173533 Eh
Zero-point correction 0.216558 Eh
Thermal correction to Energy 0.230631 Eh
Thermal correction to Enthalpy 0.231575 Eh
Thermal correction to Gibbs Free Energy 0.174555 Eh
Sum of electronic and zero-point Energies -797.457615 Eh
Sum of electronic and thermal Energies -797.443542 Eh
Sum of electronic and thermal Enthalpies -797.442598 Eh
Sum of electronic and thermal Free Energies -797.499619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1432 -4.3841 0.4110 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7081 -92.7513 -92.3846 -5.9818 -5.4174 -2.1510

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