GENERAL INFO

Title: 000141255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.660796622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9865 2.5264 0.0418 9.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7354 -88.6346 -88.9315 11.3802 0.1348 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -739.660793716 Eh
Zero-point correction 0.220106 Eh
Thermal correction to Energy 0.235409 Eh
Thermal correction to Enthalpy 0.236353 Eh
Thermal correction to Gibbs Free Energy 0.174893 Eh
Sum of electronic and zero-point Energies -739.440688 Eh
Sum of electronic and thermal Energies -739.425385 Eh
Sum of electronic and thermal Enthalpies -739.424441 Eh
Sum of electronic and thermal Free Energies -739.485901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0172 2.4151 0.0284 9.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1692 -89.0024 -88.9316 11.0236 0.0833 -0.0117

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