GENERAL INFO

Title: 000160761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3 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: -1203.64457817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 -5.6399 -0.0015 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3078 -129.1817 -112.5665 -12.2112 -0.0122 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -1203.64456281 Eh
Zero-point correction 0.270092 Eh
Thermal correction to Energy 0.288228 Eh
Thermal correction to Enthalpy 0.289172 Eh
Thermal correction to Gibbs Free Energy 0.219276 Eh
Sum of electronic and zero-point Energies -1203.374470 Eh
Sum of electronic and thermal Energies -1203.356335 Eh
Sum of electronic and thermal Enthalpies -1203.355391 Eh
Sum of electronic and thermal Free Energies -1203.425287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1032 5.6444 -0.0049 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9762 -126.9349 -112.5668 12.6730 -0.0077 0.0233

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