GENERAL INFO

Title: 000011977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 3
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: -530.997196434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4837 1.7491 -0.1331 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5260 -70.5418 -57.0283 -5.8304 -0.9624 -0.9272

JOB |

Energies

Energy Value Units
SCF Done: -530.997183464 Eh
Zero-point correction 0.156017 Eh
Thermal correction to Energy 0.167827 Eh
Thermal correction to Enthalpy 0.168771 Eh
Thermal correction to Gibbs Free Energy 0.116764 Eh
Sum of electronic and zero-point Energies -530.841167 Eh
Sum of electronic and thermal Energies -530.829357 Eh
Sum of electronic and thermal Enthalpies -530.828413 Eh
Sum of electronic and thermal Free Energies -530.880419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4149 -1.8081 0.0841 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1697 -70.9400 -57.0940 4.9539 1.0419 -1.3080

Report data Creative Commons License
This HTML file Creative Commons License