GENERAL INFO

Title: 000140697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -760.710630966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 0.6496 -0.8317 1.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2370 -40.5360 -43.8711 -1.6270 -0.0762 1.4264

JOB |

Energies

Energy Value Units
SCF Done: -760.710638507 Eh
Zero-point correction 0.072772 Eh
Thermal correction to Energy 0.080033 Eh
Thermal correction to Enthalpy 0.080977 Eh
Thermal correction to Gibbs Free Energy 0.039812 Eh
Sum of electronic and zero-point Energies -760.637867 Eh
Sum of electronic and thermal Energies -760.630606 Eh
Sum of electronic and thermal Enthalpies -760.629661 Eh
Sum of electronic and thermal Free Energies -760.670827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3020 0.4488 0.0142 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8281 -40.1636 -44.6215 0.4243 0.0136 -0.0085

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