GENERAL INFO

Title: 000020279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5 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: -1346.55714767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2212 -2.6792 -0.0748 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9234 -112.7885 -126.7166 -1.6642 -6.2805 -0.4199

JOB |

Energies

Energy Value Units
SCF Done: -1346.55720671 Eh
Zero-point correction 0.229578 Eh
Thermal correction to Energy 0.247000 Eh
Thermal correction to Enthalpy 0.247944 Eh
Thermal correction to Gibbs Free Energy 0.183360 Eh
Sum of electronic and zero-point Energies -1346.327629 Eh
Sum of electronic and thermal Energies -1346.310207 Eh
Sum of electronic and thermal Enthalpies -1346.309263 Eh
Sum of electronic and thermal Free Energies -1346.373847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9065 -2.8008 -0.7966 3.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6045 -112.4678 -124.2387 4.8092 -6.8139 3.6980

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