GENERAL INFO

Title: 000033466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -588.497829677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1434 -0.1487 0.1527 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2065 -65.4524 -74.6069 5.5604 -4.1994 3.5064

JOB |

Energies

Energy Value Units
SCF Done: -588.497830474 Eh
Zero-point correction 0.206697 Eh
Thermal correction to Energy 0.219323 Eh
Thermal correction to Enthalpy 0.220267 Eh
Thermal correction to Gibbs Free Energy 0.167768 Eh
Sum of electronic and zero-point Energies -588.291133 Eh
Sum of electronic and thermal Energies -588.278507 Eh
Sum of electronic and thermal Enthalpies -588.277563 Eh
Sum of electronic and thermal Free Energies -588.330063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1406 -0.1593 -0.1939 3.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8193 -65.5103 -74.3928 -5.6345 -4.3155 -3.5254

Report data Creative Commons License
This HTML file Creative Commons License