GENERAL INFO

Title: 000297303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4S
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: -1373.26542383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4182 -5.2891 -0.7649 5.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9736 -146.0580 -136.0998 -15.9475 0.9353 -0.8124

JOB |

Energies

Energy Value Units
SCF Done: -1373.26523605 Eh
Zero-point correction 0.317678 Eh
Thermal correction to Energy 0.338898 Eh
Thermal correction to Enthalpy 0.339842 Eh
Thermal correction to Gibbs Free Energy 0.266569 Eh
Sum of electronic and zero-point Energies -1372.947558 Eh
Sum of electronic and thermal Energies -1372.926338 Eh
Sum of electronic and thermal Enthalpies -1372.925394 Eh
Sum of electronic and thermal Free Energies -1372.998667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 5.0547 -1.7363 5.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9566 -143.9076 -137.3631 -15.8788 2.0048 3.2054

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