GENERAL INFO

Title: 000148387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 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: -895.138250130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2011 0.5767 -0.0001 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5677 -62.8481 -74.6111 6.0595 -0.0020 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -895.138228392 Eh
Zero-point correction 0.141182 Eh
Thermal correction to Energy 0.151132 Eh
Thermal correction to Enthalpy 0.152076 Eh
Thermal correction to Gibbs Free Energy 0.104766 Eh
Sum of electronic and zero-point Energies -894.997046 Eh
Sum of electronic and thermal Energies -894.987097 Eh
Sum of electronic and thermal Enthalpies -894.986153 Eh
Sum of electronic and thermal Free Energies -895.033463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2145 0.5238 -0.0001 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3138 -62.4992 -74.6108 5.4514 -0.0017 0.0014

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