GENERAL INFO

Title: 000264225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O4
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: -760.715203508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4854 -2.1261 2.7555 4.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1140 -106.5967 -91.2692 13.7576 9.6680 0.0323

JOB |

Energies

Energy Value Units
SCF Done: -760.715194098 Eh
Zero-point correction 0.226311 Eh
Thermal correction to Energy 0.243442 Eh
Thermal correction to Enthalpy 0.244386 Eh
Thermal correction to Gibbs Free Energy 0.179632 Eh
Sum of electronic and zero-point Energies -760.488883 Eh
Sum of electronic and thermal Energies -760.471752 Eh
Sum of electronic and thermal Enthalpies -760.470808 Eh
Sum of electronic and thermal Free Energies -760.535562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2072 -1.2511 3.4426 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5691 -106.7419 -94.4264 14.9670 5.0497 3.0251

Report data Creative Commons License
This HTML file Creative Commons License