GENERAL INFO

Title: 000159706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 5
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: -1120.96407620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1285 -0.7426 -1.4580 1.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7450 -89.2990 -102.2171 3.3163 3.8614 5.7258

JOB |

Energies

Energy Value Units
SCF Done: -1120.96407735 Eh
Zero-point correction 0.212564 Eh
Thermal correction to Energy 0.227697 Eh
Thermal correction to Enthalpy 0.228641 Eh
Thermal correction to Gibbs Free Energy 0.169370 Eh
Sum of electronic and zero-point Energies -1120.751514 Eh
Sum of electronic and thermal Energies -1120.736380 Eh
Sum of electronic and thermal Enthalpies -1120.735436 Eh
Sum of electronic and thermal Free Energies -1120.794707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 0.1409 1.4561 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7384 -83.8511 -102.3705 1.9128 4.4714 5.0056

Report data Creative Commons License
This HTML file Creative Commons License