GENERAL INFO

Title: 000104703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1333.85073342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5947 6.1776 1.7825 6.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7805 -141.9821 -123.5163 -23.8747 5.2440 -5.7687

JOB |

Energies

Energy Value Units
SCF Done: -1333.85067535 Eh
Zero-point correction 0.276394 Eh
Thermal correction to Energy 0.296322 Eh
Thermal correction to Enthalpy 0.297266 Eh
Thermal correction to Gibbs Free Energy 0.225439 Eh
Sum of electronic and zero-point Energies -1333.574281 Eh
Sum of electronic and thermal Energies -1333.554354 Eh
Sum of electronic and thermal Enthalpies -1333.553409 Eh
Sum of electronic and thermal Free Energies -1333.625236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4384 6.3156 -1.4981 6.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1425 -142.2131 -122.8929 22.5950 6.6188 4.5258

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