GENERAL INFO

Title: 000295901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3ClN4
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: -946.865445570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7441 2.9174 0.1043 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1303 -75.1719 -75.5208 -7.6694 0.1437 0.2041

JOB |

Energies

Energy Value Units
SCF Done: -946.865421991 Eh
Zero-point correction 0.090758 Eh
Thermal correction to Energy 0.101239 Eh
Thermal correction to Enthalpy 0.102184 Eh
Thermal correction to Gibbs Free Energy 0.053986 Eh
Sum of electronic and zero-point Energies -946.774664 Eh
Sum of electronic and thermal Energies -946.764183 Eh
Sum of electronic and thermal Enthalpies -946.763238 Eh
Sum of electronic and thermal Free Energies -946.811436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3231 -3.3908 0.0007 4.7477

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0023 -75.0043 -75.5229 5.2084 -0.0062 -0.0052

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