GENERAL INFO

Title: 000019301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -1063.33524025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 2.9967 0.8807 3.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2044 -102.5431 -95.4177 -11.4694 -19.5110 7.5630

JOB |

Energies

Energy Value Units
SCF Done: -1063.33523329 Eh
Zero-point correction 0.149619 Eh
Thermal correction to Energy 0.163674 Eh
Thermal correction to Enthalpy 0.164618 Eh
Thermal correction to Gibbs Free Energy 0.105673 Eh
Sum of electronic and zero-point Energies -1063.185614 Eh
Sum of electronic and thermal Energies -1063.171559 Eh
Sum of electronic and thermal Enthalpies -1063.170615 Eh
Sum of electronic and thermal Free Energies -1063.229560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4227 -0.5130 -3.0606 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0244 -94.4189 -97.7054 -18.2608 -14.5438 9.3192

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