GENERAL INFO

Title: 000000920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 5
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: -837.198798663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4138 -2.0505 -0.6027 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8365 -96.9447 -101.9697 11.6595 0.6548 1.7911

JOB |

Energies

Energy Value Units
SCF Done: -837.198748074 Eh
Zero-point correction 0.256340 Eh
Thermal correction to Energy 0.274948 Eh
Thermal correction to Enthalpy 0.275892 Eh
Thermal correction to Gibbs Free Energy 0.205814 Eh
Sum of electronic and zero-point Energies -836.942408 Eh
Sum of electronic and thermal Energies -836.923800 Eh
Sum of electronic and thermal Enthalpies -836.922856 Eh
Sum of electronic and thermal Free Energies -836.992934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7055 -2.0320 -0.3365 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8537 -99.1274 -102.3587 10.0167 -0.6377 1.2821

Report data Creative Commons License
This HTML file Creative Commons License