GENERAL INFO

Title: 000039588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 O 2
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: -511.136629721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6213 -0.2587 1.3996 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1526 -69.1553 -58.2308 9.0344 1.5586 -0.5602

JOB |

Energies

Energy Value Units
SCF Done: -511.136597800 Eh
Zero-point correction 0.168863 Eh
Thermal correction to Energy 0.180653 Eh
Thermal correction to Enthalpy 0.181597 Eh
Thermal correction to Gibbs Free Energy 0.131235 Eh
Sum of electronic and zero-point Energies -510.967735 Eh
Sum of electronic and thermal Energies -510.955945 Eh
Sum of electronic and thermal Enthalpies -510.955001 Eh
Sum of electronic and thermal Free Energies -511.005363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6074 0.2469 1.4275 2.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9963 -69.9359 -58.6845 7.6283 -2.3177 2.0634

Report data Creative Commons License
This HTML file Creative Commons License