GENERAL INFO

Title: 000284400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4S
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: -1486.23036668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2002 -2.9691 4.8554 7.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6052 -144.8379 -164.9933 -1.4306 15.7720 2.0323

JOB |

Energies

Energy Value Units
SCF Done: -1486.23036361 Eh
Zero-point correction 0.313935 Eh
Thermal correction to Energy 0.337756 Eh
Thermal correction to Enthalpy 0.338700 Eh
Thermal correction to Gibbs Free Energy 0.258814 Eh
Sum of electronic and zero-point Energies -1485.916429 Eh
Sum of electronic and thermal Energies -1485.892608 Eh
Sum of electronic and thermal Enthalpies -1485.891664 Eh
Sum of electronic and thermal Free Energies -1485.971550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3183 4.1179 3.7678 7.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9681 -147.6360 -161.0486 -7.1409 -14.4679 -7.3447

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