GENERAL INFO

Title: 000266853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3S
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: -1335.01466179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7978 -5.0845 3.5216 6.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3521 -143.3258 -141.6880 4.2852 1.3361 8.4722

JOB |

Energies

Energy Value Units
SCF Done: -1335.01462007 Eh
Zero-point correction 0.299025 Eh
Thermal correction to Energy 0.319322 Eh
Thermal correction to Enthalpy 0.320267 Eh
Thermal correction to Gibbs Free Energy 0.248356 Eh
Sum of electronic and zero-point Energies -1334.715595 Eh
Sum of electronic and thermal Energies -1334.695298 Eh
Sum of electronic and thermal Enthalpies -1334.694353 Eh
Sum of electronic and thermal Free Energies -1334.766264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9282 4.8524 -3.7363 6.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6033 -141.0409 -142.4550 -4.8574 -0.3650 7.8918

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