GENERAL INFO

Title: 000071862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 3 S 1
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: -1335.20556838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1723 -2.4454 0.9748 2.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3365 -131.3628 -136.6114 14.9280 -4.8606 2.3387

JOB |

Energies

Energy Value Units
SCF Done: -1335.20564213 Eh
Zero-point correction 0.302656 Eh
Thermal correction to Energy 0.323348 Eh
Thermal correction to Enthalpy 0.324292 Eh
Thermal correction to Gibbs Free Energy 0.252433 Eh
Sum of electronic and zero-point Energies -1334.902986 Eh
Sum of electronic and thermal Energies -1334.882294 Eh
Sum of electronic and thermal Enthalpies -1334.881350 Eh
Sum of electronic and thermal Free Energies -1334.953209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1049 -2.5374 0.7141 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1594 -131.1773 -135.9397 15.8277 -3.5860 2.4970

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