GENERAL INFO

Title: 000035141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -817.870205746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 0.2813 -2.0895 2.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9639 -59.2992 -59.9975 0.2854 -4.5671 -0.5960

JOB |

Energies

Energy Value Units
SCF Done: -817.870220368 Eh
Zero-point correction 0.108953 Eh
Thermal correction to Energy 0.117249 Eh
Thermal correction to Enthalpy 0.118193 Eh
Thermal correction to Gibbs Free Energy 0.074669 Eh
Sum of electronic and zero-point Energies -817.761268 Eh
Sum of electronic and thermal Energies -817.752971 Eh
Sum of electronic and thermal Enthalpies -817.752027 Eh
Sum of electronic and thermal Free Energies -817.795551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4726 1.4451 1.4872 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4476 -59.3492 -58.6490 2.5981 2.3019 0.4412

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