GENERAL INFO

Title: 000155335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 O 6 S 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: -2528.53779838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 -1.7591 -2.0527 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6516 -171.2771 -196.6401 2.3176 5.5092 -19.4579

JOB |

Energies

Energy Value Units
SCF Done: -2528.53756162 Eh
Zero-point correction 0.337635 Eh
Thermal correction to Energy 0.367078 Eh
Thermal correction to Enthalpy 0.368022 Eh
Thermal correction to Gibbs Free Energy 0.277677 Eh
Sum of electronic and zero-point Energies -2528.199927 Eh
Sum of electronic and thermal Energies -2528.170484 Eh
Sum of electronic and thermal Enthalpies -2528.169539 Eh
Sum of electronic and thermal Free Energies -2528.259885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 2.0212 -1.8010 2.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7679 -176.6922 -190.7724 3.6001 -4.9704 21.8704

Report data Creative Commons License
This HTML file Creative Commons License