GENERAL INFO

Title: 000297244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4S
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: -1370.93469175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8431 -9.8184 3.6837 11.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8701 -144.6790 -137.8958 22.6067 -2.0857 12.0042

JOB |

Energies

Energy Value Units
SCF Done: -1370.93473195 Eh
Zero-point correction 0.277226 Eh
Thermal correction to Energy 0.297294 Eh
Thermal correction to Enthalpy 0.298238 Eh
Thermal correction to Gibbs Free Energy 0.226791 Eh
Sum of electronic and zero-point Energies -1370.657506 Eh
Sum of electronic and thermal Energies -1370.637438 Eh
Sum of electronic and thermal Enthalpies -1370.636494 Eh
Sum of electronic and thermal Free Energies -1370.707941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5752 -10.7362 -2.3192 11.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4504 -147.1781 -134.2187 -17.6811 2.8455 -8.5453

Report data Creative Commons License
This HTML file Creative Commons License