GENERAL INFO

Title: 000149291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 O 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: -1201.49207418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8136 1.0748 1.9124 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0451 -114.5602 -106.1960 0.2975 5.8965 -5.3534

JOB |

Energies

Energy Value Units
SCF Done: -1201.49215044 Eh
Zero-point correction 0.257438 Eh
Thermal correction to Energy 0.274358 Eh
Thermal correction to Enthalpy 0.275302 Eh
Thermal correction to Gibbs Free Energy 0.210213 Eh
Sum of electronic and zero-point Energies -1201.234712 Eh
Sum of electronic and thermal Energies -1201.217793 Eh
Sum of electronic and thermal Enthalpies -1201.216849 Eh
Sum of electronic and thermal Free Energies -1201.281937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9357 1.7939 0.8059 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5463 -116.9132 -104.2803 4.2269 5.0257 2.1398

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