GENERAL INFO

Title: 000016082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4
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: -1064.66071390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5221 4.7931 -0.3725 4.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7192 -87.8427 -97.1122 14.4053 -0.7169 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -1064.66070933 Eh
Zero-point correction 0.177214 Eh
Thermal correction to Energy 0.190332 Eh
Thermal correction to Enthalpy 0.191276 Eh
Thermal correction to Gibbs Free Energy 0.136084 Eh
Sum of electronic and zero-point Energies -1064.483496 Eh
Sum of electronic and thermal Energies -1064.470377 Eh
Sum of electronic and thermal Enthalpies -1064.469433 Eh
Sum of electronic and thermal Free Energies -1064.524626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 4.6856 -0.0048 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2051 -82.1929 -97.0607 -13.5361 -0.0009 -0.0032

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