GENERAL INFO

Title: 000035510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5
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: -1121.14266455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 -1.7509 -1.9349 2.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2168 -90.1471 -100.9138 4.6853 -4.1186 -0.6503

JOB |

Energies

Energy Value Units
SCF Done: -1121.14266718 Eh
Zero-point correction 0.216449 Eh
Thermal correction to Energy 0.231393 Eh
Thermal correction to Enthalpy 0.232337 Eh
Thermal correction to Gibbs Free Energy 0.174542 Eh
Sum of electronic and zero-point Energies -1120.926218 Eh
Sum of electronic and thermal Energies -1120.911274 Eh
Sum of electronic and thermal Enthalpies -1120.910330 Eh
Sum of electronic and thermal Free Energies -1120.968125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6946 -1.7281 1.9484 2.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0446 -89.9751 -100.7217 -5.0808 -3.2176 0.5899

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