GENERAL INFO

Title: 000254490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O9
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: -1136.37150096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1267 -6.7588 0.2165 7.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0164 -110.9794 -126.6421 4.3125 -6.4983 -9.3846

JOB |

Energies

Energy Value Units
SCF Done: -1136.37157911 Eh
Zero-point correction 0.246157 Eh
Thermal correction to Energy 0.268643 Eh
Thermal correction to Enthalpy 0.269588 Eh
Thermal correction to Gibbs Free Energy 0.190510 Eh
Sum of electronic and zero-point Energies -1136.125423 Eh
Sum of electronic and thermal Energies -1136.102936 Eh
Sum of electronic and thermal Enthalpies -1136.101991 Eh
Sum of electronic and thermal Free Energies -1136.181069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7945 7.2176 0.4242 7.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2380 -115.1879 -122.3832 -0.9309 13.6999 1.9713

Report data Creative Commons License
This HTML file Creative Commons License