GENERAL INFO

Title: 000189222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -702.686961441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 2.9938 0.0953 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1202 -79.6060 -90.3944 -4.6501 -1.3519 0.7212

JOB |

Energies

Energy Value Units
SCF Done: -702.687013438 Eh
Zero-point correction 0.222592 Eh
Thermal correction to Energy 0.237197 Eh
Thermal correction to Enthalpy 0.238141 Eh
Thermal correction to Gibbs Free Energy 0.180149 Eh
Sum of electronic and zero-point Energies -702.464422 Eh
Sum of electronic and thermal Energies -702.449816 Eh
Sum of electronic and thermal Enthalpies -702.448872 Eh
Sum of electronic and thermal Free Energies -702.506864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 2.8902 0.4228 3.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4802 -79.7110 -90.3513 -5.7982 -0.0020 1.2072

Report data Creative Commons License
This HTML file Creative Commons License