GENERAL INFO

Title: 000018122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 5 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: -1352.74534077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5025 4.0291 -0.7748 6.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3878 -134.3781 -121.8885 -10.9462 1.7539 -1.2193

JOB |

Energies

Energy Value Units
SCF Done: -1352.74528367 Eh
Zero-point correction 0.256131 Eh
Thermal correction to Energy 0.276902 Eh
Thermal correction to Enthalpy 0.277846 Eh
Thermal correction to Gibbs Free Energy 0.202094 Eh
Sum of electronic and zero-point Energies -1352.489152 Eh
Sum of electronic and thermal Energies -1352.468382 Eh
Sum of electronic and thermal Enthalpies -1352.467438 Eh
Sum of electronic and thermal Free Energies -1352.543190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5961 1.9946 3.4376 6.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0234 -128.3625 -126.8462 3.4121 8.6859 -4.3418

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