GENERAL INFO

Title: 000238590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145389
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: -797.505716505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9888 -4.5546 0.2283 6.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8340 -97.7556 -95.4404 6.1275 0.8450 1.3566

JOB |

Energies

Energy Value Units
SCF Done: -797.505748882 Eh
Zero-point correction 0.211489 Eh
Thermal correction to Energy 0.226962 Eh
Thermal correction to Enthalpy 0.227907 Eh
Thermal correction to Gibbs Free Energy 0.168606 Eh
Sum of electronic and zero-point Energies -797.294260 Eh
Sum of electronic and thermal Energies -797.278786 Eh
Sum of electronic and thermal Enthalpies -797.277842 Eh
Sum of electronic and thermal Free Energies -797.337142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 -4.3792 -0.1774 6.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6988 -98.4019 -95.2860 6.3237 2.1612 0.7254

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