GENERAL INFO

Title: 000269851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN3O3S
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: -1675.47710463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5575 -4.4509 1.2961 8.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0761 -129.2806 -123.8561 23.6879 0.2938 3.7915

JOB |

Energies

Energy Value Units
SCF Done: -1675.47711656 Eh
Zero-point correction 0.266112 Eh
Thermal correction to Energy 0.287375 Eh
Thermal correction to Enthalpy 0.288319 Eh
Thermal correction to Gibbs Free Energy 0.212587 Eh
Sum of electronic and zero-point Energies -1675.211004 Eh
Sum of electronic and thermal Energies -1675.189741 Eh
Sum of electronic and thermal Enthalpies -1675.188797 Eh
Sum of electronic and thermal Free Energies -1675.264530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6538 -2.5986 3.6435 8.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4296 -127.2662 -126.2231 -9.3865 23.1290 4.0361

Report data Creative Commons License
This HTML file Creative Commons License