GENERAL INFO

Title: 000084659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 2 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: -1202.39405814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1347 -0.5274 -0.5125 0.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9015 -126.9268 -119.1489 -6.5131 -3.4379 1.0765

JOB |

Energies

Energy Value Units
SCF Done: -1202.39404517 Eh
Zero-point correction 0.235855 Eh
Thermal correction to Energy 0.252190 Eh
Thermal correction to Enthalpy 0.253134 Eh
Thermal correction to Gibbs Free Energy 0.189756 Eh
Sum of electronic and zero-point Energies -1202.158190 Eh
Sum of electronic and thermal Energies -1202.141855 Eh
Sum of electronic and thermal Enthalpies -1202.140911 Eh
Sum of electronic and thermal Free Energies -1202.204290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 -0.7340 -0.0471 0.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7586 -121.8646 -124.5728 6.7810 1.4074 -3.9683

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