GENERAL INFO

Title: 000019987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 5 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: -1311.86856213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0605 -9.1787 0.0025 9.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1140 -120.8216 -123.8377 -0.0571 13.5438 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -1311.86858449 Eh
Zero-point correction 0.269822 Eh
Thermal correction to Energy 0.290415 Eh
Thermal correction to Enthalpy 0.291359 Eh
Thermal correction to Gibbs Free Energy 0.218937 Eh
Sum of electronic and zero-point Energies -1311.598762 Eh
Sum of electronic and thermal Energies -1311.578170 Eh
Sum of electronic and thermal Enthalpies -1311.577225 Eh
Sum of electronic and thermal Free Energies -1311.649647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -9.1790 0.0097 9.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2514 -120.1554 -122.7005 0.0161 14.3430 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License