GENERAL INFO

Title: 000257314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S2
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: -1771.15290964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4470 9.2624 -4.2602 10.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0571 -160.8396 -143.8914 4.7518 12.4054 -3.8500

JOB |

Energies

Energy Value Units
SCF Done: -1771.15291751 Eh
Zero-point correction 0.317752 Eh
Thermal correction to Energy 0.342766 Eh
Thermal correction to Enthalpy 0.343711 Eh
Thermal correction to Gibbs Free Energy 0.257495 Eh
Sum of electronic and zero-point Energies -1770.835165 Eh
Sum of electronic and thermal Energies -1770.810151 Eh
Sum of electronic and thermal Enthalpies -1770.809207 Eh
Sum of electronic and thermal Free Energies -1770.895423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0127 9.8896 2.8684 10.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3324 -145.4129 -155.6102 -6.1433 13.6046 -6.8362

Report data Creative Commons License
This HTML file Creative Commons License