GENERAL INFO

Title: 000076034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -682.530341745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0562 3.1210 3.0100 4.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3591 -77.4455 -68.3794 -5.0224 4.3619 1.6546

JOB |

Energies

Energy Value Units
SCF Done: -682.530311729 Eh
Zero-point correction 0.191268 Eh
Thermal correction to Energy 0.204465 Eh
Thermal correction to Enthalpy 0.205409 Eh
Thermal correction to Gibbs Free Energy 0.151588 Eh
Sum of electronic and zero-point Energies -682.339044 Eh
Sum of electronic and thermal Energies -682.325847 Eh
Sum of electronic and thermal Enthalpies -682.324903 Eh
Sum of electronic and thermal Free Energies -682.378724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1011 3.6105 -2.3996 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9368 -77.1592 -68.5194 4.0935 4.7506 -2.8637

Report data Creative Commons License
This HTML file Creative Commons License