GENERAL INFO

Title: 000168703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1165.59449192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4979 -3.8953 1.5561 4.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5773 -108.5657 -121.2190 -0.3275 -2.1449 10.9694

JOB |

Energies

Energy Value Units
SCF Done: -1165.59448948 Eh
Zero-point correction 0.266170 Eh
Thermal correction to Energy 0.284443 Eh
Thermal correction to Enthalpy 0.285388 Eh
Thermal correction to Gibbs Free Energy 0.219103 Eh
Sum of electronic and zero-point Energies -1165.328320 Eh
Sum of electronic and thermal Energies -1165.310046 Eh
Sum of electronic and thermal Enthalpies -1165.309102 Eh
Sum of electronic and thermal Free Energies -1165.375387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4405 -3.9524 1.4633 4.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1398 -107.7990 -120.3861 1.0129 -2.8682 11.0134

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