GENERAL INFO

Title: 000126082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 O 1
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: -735.732345602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0347 0.4290 -0.0210 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2700 -96.5737 -94.3619 5.5371 -0.1766 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -735.732342403 Eh
Zero-point correction 0.207174 Eh
Thermal correction to Energy 0.220764 Eh
Thermal correction to Enthalpy 0.221708 Eh
Thermal correction to Gibbs Free Energy 0.167257 Eh
Sum of electronic and zero-point Energies -735.525168 Eh
Sum of electronic and thermal Energies -735.511579 Eh
Sum of electronic and thermal Enthalpies -735.510635 Eh
Sum of electronic and thermal Free Energies -735.565086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0303 -0.4495 0.0022 2.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1864 -96.4725 -94.3632 -5.7350 0.0114 0.0298

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