GENERAL INFO

Title: 000181426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 3 O 1
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: -970.295566960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3211 -0.9883 4.0257 4.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5655 -76.3136 -68.0239 6.2323 -12.2542 -4.0099

JOB |

Energies

Energy Value Units
SCF Done: -970.295574467 Eh
Zero-point correction 0.146315 Eh
Thermal correction to Energy 0.157768 Eh
Thermal correction to Enthalpy 0.158712 Eh
Thermal correction to Gibbs Free Energy 0.108192 Eh
Sum of electronic and zero-point Energies -970.149259 Eh
Sum of electronic and thermal Energies -970.137806 Eh
Sum of electronic and thermal Enthalpies -970.136862 Eh
Sum of electronic and thermal Free Energies -970.187382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6045 3.9142 1.0147 4.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2353 -67.8592 -78.1289 15.7765 1.7979 -0.1298

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