GENERAL INFO

Title: 000299906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5S
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: -1352.71219262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3588 3.7004 1.4968 5.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3249 -135.1610 -129.8091 -7.8223 4.9212 -5.3349

JOB |

Energies

Energy Value Units
SCF Done: -1352.71213688 Eh
Zero-point correction 0.257244 Eh
Thermal correction to Energy 0.277278 Eh
Thermal correction to Enthalpy 0.278222 Eh
Thermal correction to Gibbs Free Energy 0.201906 Eh
Sum of electronic and zero-point Energies -1352.454893 Eh
Sum of electronic and thermal Energies -1352.434859 Eh
Sum of electronic and thermal Enthalpies -1352.433915 Eh
Sum of electronic and thermal Free Energies -1352.510231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0241 3.8095 -2.0579 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0450 -134.0728 -130.4283 10.4086 0.0815 4.6145

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