GENERAL INFO

Title: 000166801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 N 3 O 2
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: -931.292906698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6898 1.6020 -1.3399 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7560 -76.6920 -63.9323 7.0150 -0.7875 -1.4464

JOB |

Energies

Energy Value Units
SCF Done: -931.292911015 Eh
Zero-point correction 0.133749 Eh
Thermal correction to Energy 0.144732 Eh
Thermal correction to Enthalpy 0.145677 Eh
Thermal correction to Gibbs Free Energy 0.094687 Eh
Sum of electronic and zero-point Energies -931.159162 Eh
Sum of electronic and thermal Energies -931.148179 Eh
Sum of electronic and thermal Enthalpies -931.147234 Eh
Sum of electronic and thermal Free Energies -931.198224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6869 -1.7777 1.1036 3.4055

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0972 -76.8012 -64.1385 -5.6827 -0.0101 -2.6788

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