GENERAL INFO

Title: 000093238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 1 N 3 O 4
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: -1314.71562638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7754 0.2699 0.9613 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9456 -120.8114 -114.4814 -5.1395 8.9287 -4.8254

JOB |

Energies

Energy Value Units
SCF Done: -1314.71562490 Eh
Zero-point correction 0.267447 Eh
Thermal correction to Energy 0.286064 Eh
Thermal correction to Enthalpy 0.287008 Eh
Thermal correction to Gibbs Free Energy 0.216327 Eh
Sum of electronic and zero-point Energies -1314.448178 Eh
Sum of electronic and thermal Energies -1314.429561 Eh
Sum of electronic and thermal Enthalpies -1314.428617 Eh
Sum of electronic and thermal Free Energies -1314.499298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7620 -0.0968 -1.0424 3.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9060 -118.1445 -116.4553 5.8144 7.5718 5.9882

Report data Creative Commons License
This HTML file Creative Commons License