GENERAL INFO

Title: 000289180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.13870415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6009 -5.1628 -4.8812 7.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5016 -132.0207 -136.7058 -17.8614 -6.9295 -0.9906

JOB |

Energies

Energy Value Units
SCF Done: -1372.13866611 Eh
Zero-point correction 0.295909 Eh
Thermal correction to Energy 0.318473 Eh
Thermal correction to Enthalpy 0.319417 Eh
Thermal correction to Gibbs Free Energy 0.240061 Eh
Sum of electronic and zero-point Energies -1371.842757 Eh
Sum of electronic and thermal Energies -1371.820193 Eh
Sum of electronic and thermal Enthalpies -1371.819249 Eh
Sum of electronic and thermal Free Energies -1371.898605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1296 4.8781 4.8635 7.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2582 -127.9225 -136.7230 15.8890 6.4265 0.1245

Report data Creative Commons License
This HTML file Creative Commons License