GENERAL INFO

Title: 000012795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -896.386786923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.0215 0.1138 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7907 -78.7842 -71.3557 -0.0013 0.0002 1.3041

JOB |

Energies

Energy Value Units
SCF Done: -896.386802320 Eh
Zero-point correction 0.163649 Eh
Thermal correction to Energy 0.175234 Eh
Thermal correction to Enthalpy 0.176178 Eh
Thermal correction to Gibbs Free Energy 0.123346 Eh
Sum of electronic and zero-point Energies -896.223153 Eh
Sum of electronic and thermal Energies -896.211568 Eh
Sum of electronic and thermal Enthalpies -896.210624 Eh
Sum of electronic and thermal Free Energies -896.263457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.0237 -0.0077 3.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7904 -77.2512 -71.2725 -0.0007 -0.0001 -0.8494

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