GENERAL INFO

Title: 000154778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -892.751962752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1690 -1.9145 -0.0004 4.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6168 -65.8229 -70.4489 -9.8502 -0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -892.751914229 Eh
Zero-point correction 0.098077 Eh
Thermal correction to Energy 0.106175 Eh
Thermal correction to Enthalpy 0.107119 Eh
Thermal correction to Gibbs Free Energy 0.064395 Eh
Sum of electronic and zero-point Energies -892.653838 Eh
Sum of electronic and thermal Energies -892.645739 Eh
Sum of electronic and thermal Enthalpies -892.644795 Eh
Sum of electronic and thermal Free Energies -892.687519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5868 0.0741 0.0004 4.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8534 -75.7825 -70.4479 13.6246 0.0015 0.0005

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