GENERAL INFO

Title: 000283809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3S
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: -1240.47606264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3515 2.2070 0.9567 7.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0599 -114.1462 -124.7165 17.3064 6.9705 -0.2833

JOB |

Energies

Energy Value Units
SCF Done: -1240.47611701 Eh
Zero-point correction 0.256556 Eh
Thermal correction to Energy 0.274504 Eh
Thermal correction to Enthalpy 0.275449 Eh
Thermal correction to Gibbs Free Energy 0.209208 Eh
Sum of electronic and zero-point Energies -1240.219561 Eh
Sum of electronic and thermal Energies -1240.201613 Eh
Sum of electronic and thermal Enthalpies -1240.200668 Eh
Sum of electronic and thermal Free Energies -1240.266909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4494 -1.3912 -1.5478 7.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3606 -102.9886 -125.7567 -3.6532 6.0463 -0.2438

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