GENERAL INFO

Title: 000152768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -549.245336407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3277 4.9525 -0.0442 4.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7350 -67.2237 -65.8142 1.7359 -0.1922 -0.4928

JOB |

Energies

Energy Value Units
SCF Done: -549.245338324 Eh
Zero-point correction 0.176447 Eh
Thermal correction to Energy 0.187417 Eh
Thermal correction to Enthalpy 0.188361 Eh
Thermal correction to Gibbs Free Energy 0.136652 Eh
Sum of electronic and zero-point Energies -549.068891 Eh
Sum of electronic and thermal Energies -549.057921 Eh
Sum of electronic and thermal Enthalpies -549.056977 Eh
Sum of electronic and thermal Free Energies -549.108686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3761 -4.9492 -0.0340 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6813 -67.6360 -65.8157 1.6958 0.2238 0.4954

Report data Creative Commons License
This HTML file Creative Commons License