GENERAL INFO

Title: 000111011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.887618058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2129 0.2622 0.2118 1.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9300 -49.3019 -54.0465 13.0680 0.3457 -1.9553

JOB |

Energies

Energy Value Units
SCF Done: -800.887646859 Eh
Zero-point correction 0.114892 Eh
Thermal correction to Energy 0.123098 Eh
Thermal correction to Enthalpy 0.124042 Eh
Thermal correction to Gibbs Free Energy 0.080918 Eh
Sum of electronic and zero-point Energies -800.772755 Eh
Sum of electronic and thermal Energies -800.764549 Eh
Sum of electronic and thermal Enthalpies -800.763605 Eh
Sum of electronic and thermal Free Energies -800.806729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2218 0.2015 -0.2271 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1191 -47.9812 -54.0671 -12.3282 0.4312 2.0655

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