GENERAL INFO

Title: 000269270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3S
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: -1163.17049036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0077 -3.8646 2.0199 4.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0270 -110.4228 -118.5617 -8.5132 2.1413 4.1247

JOB |

Energies

Energy Value Units
SCF Done: -1163.17040947 Eh
Zero-point correction 0.220375 Eh
Thermal correction to Energy 0.237390 Eh
Thermal correction to Enthalpy 0.238334 Eh
Thermal correction to Gibbs Free Energy 0.174158 Eh
Sum of electronic and zero-point Energies -1162.950035 Eh
Sum of electronic and thermal Energies -1162.933020 Eh
Sum of electronic and thermal Enthalpies -1162.932075 Eh
Sum of electronic and thermal Free Energies -1162.996251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0903 -4.1883 -1.1403 4.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3439 -110.0432 -116.4317 8.6767 -0.2427 -5.4472

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