GENERAL INFO

Title: 000238749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN5
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: -1119.98226930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9584 -0.1026 0.0007 1.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8246 -80.8501 -107.4057 9.0734 0.9895 1.7451

JOB |

Energies

Energy Value Units
SCF Done: -1119.98229087 Eh
Zero-point correction 0.195451 Eh
Thermal correction to Energy 0.209584 Eh
Thermal correction to Enthalpy 0.210528 Eh
Thermal correction to Gibbs Free Energy 0.153951 Eh
Sum of electronic and zero-point Energies -1119.786839 Eh
Sum of electronic and thermal Energies -1119.772707 Eh
Sum of electronic and thermal Enthalpies -1119.771763 Eh
Sum of electronic and thermal Free Energies -1119.828340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9409 -0.2798 -0.0160 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8671 -79.2188 -107.5186 -8.4151 0.0035 0.1229

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