GENERAL INFO

Title: 000263446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3S2
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: -1694.96410858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7482 -0.6293 -1.7170 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2970 -135.1301 -126.9737 -6.4527 7.7300 -3.3119

JOB |

Energies

Energy Value Units
SCF Done: -1694.96411972 Eh
Zero-point correction 0.295652 Eh
Thermal correction to Energy 0.317224 Eh
Thermal correction to Enthalpy 0.318169 Eh
Thermal correction to Gibbs Free Energy 0.244286 Eh
Sum of electronic and zero-point Energies -1694.668468 Eh
Sum of electronic and thermal Energies -1694.646895 Eh
Sum of electronic and thermal Enthalpies -1694.645951 Eh
Sum of electronic and thermal Free Energies -1694.719834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8446 -0.2800 1.5911 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3718 -137.3065 -125.7174 9.2574 6.0089 2.4639

Report data Creative Commons License
This HTML file Creative Commons License