GENERAL INFO

Title: 000079634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 1 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: -1129.65072346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5593 2.9171 -0.0824 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7460 -121.0920 -124.3422 -6.8399 0.2985 0.0414

JOB |

Energies

Energy Value Units
SCF Done: -1129.65072396 Eh
Zero-point correction 0.278041 Eh
Thermal correction to Energy 0.295051 Eh
Thermal correction to Enthalpy 0.295995 Eh
Thermal correction to Gibbs Free Energy 0.233479 Eh
Sum of electronic and zero-point Energies -1129.372683 Eh
Sum of electronic and thermal Energies -1129.355673 Eh
Sum of electronic and thermal Enthalpies -1129.354728 Eh
Sum of electronic and thermal Free Energies -1129.417245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5622 -2.9167 -0.0008 3.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1375 -121.8311 -124.3374 -7.4273 -0.0036 0.0002

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