GENERAL INFO

Title: 000209653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 4 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: -1277.73535620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6647 3.9276 2.0477 4.4789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2510 -102.5084 -125.4196 -1.1260 5.4356 3.5108

JOB |

Energies

Energy Value Units
SCF Done: -1277.73541929 Eh
Zero-point correction 0.253170 Eh
Thermal correction to Energy 0.273359 Eh
Thermal correction to Enthalpy 0.274304 Eh
Thermal correction to Gibbs Free Energy 0.202504 Eh
Sum of electronic and zero-point Energies -1277.482250 Eh
Sum of electronic and thermal Energies -1277.462060 Eh
Sum of electronic and thermal Enthalpies -1277.461116 Eh
Sum of electronic and thermal Free Energies -1277.532915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 4.1403 1.6362 4.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6091 -103.7396 -125.5669 -1.5658 6.4239 -0.5870

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