GENERAL INFO

Title: 000289570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183303
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: -1335.22313479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 -0.5766 -2.0497 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4438 -141.5314 -136.0669 4.6861 -2.2517 -0.7351

JOB |

Energies

Energy Value Units
SCF Done: -1335.22308233 Eh
Zero-point correction 0.302024 Eh
Thermal correction to Energy 0.322499 Eh
Thermal correction to Enthalpy 0.323443 Eh
Thermal correction to Gibbs Free Energy 0.249658 Eh
Sum of electronic and zero-point Energies -1334.921059 Eh
Sum of electronic and thermal Energies -1334.900584 Eh
Sum of electronic and thermal Enthalpies -1334.899640 Eh
Sum of electronic and thermal Free Energies -1334.973425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 -0.0115 -2.1296 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9701 -139.3341 -136.6619 8.6360 -1.1328 -2.0218

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