GENERAL INFO

Title: 000223332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4ClN3
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: -778.648966933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0540 0.6475 -0.0004 2.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2272 -48.1833 -55.1849 -9.9157 -0.0011 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -778.649007829 Eh
Zero-point correction 0.082348 Eh
Thermal correction to Energy 0.089079 Eh
Thermal correction to Enthalpy 0.090023 Eh
Thermal correction to Gibbs Free Energy 0.050937 Eh
Sum of electronic and zero-point Energies -778.566659 Eh
Sum of electronic and thermal Energies -778.559929 Eh
Sum of electronic and thermal Enthalpies -778.558985 Eh
Sum of electronic and thermal Free Energies -778.598071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1193 0.3844 0.0004 2.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1114 -45.6367 -55.1855 9.0792 -0.0018 0.0007

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