GENERAL INFO

Title: 000001882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 4 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: -1178.13023951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7555 2.5838 -0.2197 2.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0451 -102.2927 -98.3137 -7.3491 0.8745 -0.6437

JOB |

Energies

Energy Value Units
SCF Done: -1178.13026928 Eh
Zero-point correction 0.203476 Eh
Thermal correction to Energy 0.218878 Eh
Thermal correction to Enthalpy 0.219822 Eh
Thermal correction to Gibbs Free Energy 0.159771 Eh
Sum of electronic and zero-point Energies -1177.926794 Eh
Sum of electronic and thermal Energies -1177.911391 Eh
Sum of electronic and thermal Enthalpies -1177.910447 Eh
Sum of electronic and thermal Free Energies -1177.970498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 -2.6417 -0.1005 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5519 -100.8418 -98.3691 -5.2860 -0.2641 1.0419

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