GENERAL INFO

Title: 000035640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 4 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: -2156.73915370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1336 -1.1652 0.0006 1.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2358 -91.3566 -88.8381 2.6072 -0.0012 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2156.73915708 Eh
Zero-point correction 0.052026 Eh
Thermal correction to Energy 0.062459 Eh
Thermal correction to Enthalpy 0.063403 Eh
Thermal correction to Gibbs Free Energy 0.012613 Eh
Sum of electronic and zero-point Energies -2156.687131 Eh
Sum of electronic and thermal Energies -2156.676698 Eh
Sum of electronic and thermal Enthalpies -2156.675754 Eh
Sum of electronic and thermal Free Energies -2156.726544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 -1.1599 -0.0009 1.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3519 -91.0839 -88.8384 -2.2414 -0.0022 -0.0015

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