GENERAL INFO

Title: 000081303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 1 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: -815.443486411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3333 2.1755 0.0005 3.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0656 -63.0393 -57.1384 3.9426 0.0016 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -815.443509348 Eh
Zero-point correction 0.062825 Eh
Thermal correction to Energy 0.070160 Eh
Thermal correction to Enthalpy 0.071104 Eh
Thermal correction to Gibbs Free Energy 0.029984 Eh
Sum of electronic and zero-point Energies -815.380684 Eh
Sum of electronic and thermal Energies -815.373349 Eh
Sum of electronic and thermal Enthalpies -815.372405 Eh
Sum of electronic and thermal Free Energies -815.413525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7278 2.6817 0.0005 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6473 -64.4013 -57.1381 4.9706 0.0017 -0.0009

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