GENERAL INFO

Title: 000139589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1315.81405068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5379 -2.9564 1.4409 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9172 -128.1829 -137.5530 4.3212 7.4913 -5.1403

JOB |

Energies

Energy Value Units
SCF Done: -1315.81405954 Eh
Zero-point correction 0.262660 Eh
Thermal correction to Energy 0.281614 Eh
Thermal correction to Enthalpy 0.282558 Eh
Thermal correction to Gibbs Free Energy 0.210931 Eh
Sum of electronic and zero-point Energies -1315.551399 Eh
Sum of electronic and thermal Energies -1315.532446 Eh
Sum of electronic and thermal Enthalpies -1315.531502 Eh
Sum of electronic and thermal Free Energies -1315.603129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4579 2.9087 -1.6110 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6619 -127.8787 -136.9238 -6.0681 -8.1037 -5.3496

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