GENERAL INFO

Title: 000246647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2ClN3
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: -815.447021346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4174 4.1287 0.0000 4.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5201 -53.5416 -57.1931 -4.1017 -0.0052 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -815.447006674 Eh
Zero-point correction 0.063022 Eh
Thermal correction to Energy 0.070281 Eh
Thermal correction to Enthalpy 0.071225 Eh
Thermal correction to Gibbs Free Energy 0.030278 Eh
Sum of electronic and zero-point Energies -815.383984 Eh
Sum of electronic and thermal Energies -815.376726 Eh
Sum of electronic and thermal Enthalpies -815.375782 Eh
Sum of electronic and thermal Free Energies -815.416728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5937 4.1071 -0.0024 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9043 -55.6899 -57.1925 -10.1887 -0.0041 -0.0040

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