GENERAL INFO

Title: 000275879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3S
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: -1165.54108397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 -4.3151 -1.1765 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0179 -121.5195 -112.3143 14.7507 2.6342 -4.7430

JOB |

Energies

Energy Value Units
SCF Done: -1165.54109223 Eh
Zero-point correction 0.268692 Eh
Thermal correction to Energy 0.285114 Eh
Thermal correction to Enthalpy 0.286058 Eh
Thermal correction to Gibbs Free Energy 0.221613 Eh
Sum of electronic and zero-point Energies -1165.272400 Eh
Sum of electronic and thermal Energies -1165.255978 Eh
Sum of electronic and thermal Enthalpies -1165.255034 Eh
Sum of electronic and thermal Free Energies -1165.319479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5816 -4.3736 -1.0001 4.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7555 -119.8124 -111.9434 15.5156 2.0419 -4.1658

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