GENERAL INFO

Title: 000135710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -819.036825218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3281 -4.1858 1.5963 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6521 -56.7528 -58.2503 1.9129 -5.0167 -3.4310

JOB |

Energies

Energy Value Units
SCF Done: -819.036834306 Eh
Zero-point correction 0.132460 Eh
Thermal correction to Energy 0.141506 Eh
Thermal correction to Enthalpy 0.142451 Eh
Thermal correction to Gibbs Free Energy 0.096294 Eh
Sum of electronic and zero-point Energies -818.904374 Eh
Sum of electronic and thermal Energies -818.895328 Eh
Sum of electronic and thermal Enthalpies -818.894384 Eh
Sum of electronic and thermal Free Energies -818.940540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5724 -2.8700 3.4079 4.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2269 -55.5497 -59.1183 -4.2595 2.4071 -2.7296

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