GENERAL INFO

Title: 000155545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -529.282660958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7281 -4.2566 -4.4503 8.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9225 -62.8885 -62.9537 2.3442 -7.0532 -2.3514

JOB |

Energies

Energy Value Units
SCF Done: -529.282677734 Eh
Zero-point correction 0.124895 Eh
Thermal correction to Energy 0.134147 Eh
Thermal correction to Enthalpy 0.135091 Eh
Thermal correction to Gibbs Free Energy 0.089674 Eh
Sum of electronic and zero-point Energies -529.157783 Eh
Sum of electronic and thermal Energies -529.148531 Eh
Sum of electronic and thermal Enthalpies -529.147587 Eh
Sum of electronic and thermal Free Energies -529.193003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4720 2.6778 -5.8259 8.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0891 -61.7692 -64.9726 5.2606 6.7647 1.9261

Report data Creative Commons License
This HTML file Creative Commons License