GENERAL INFO

Title: 000191101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 2 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: -1127.28261649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5263 0.3659 1.1839 5.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7533 -89.5085 -119.6194 -6.5133 -2.5010 7.4530

JOB |

Energies

Energy Value Units
SCF Done: -1127.28263316 Eh
Zero-point correction 0.245140 Eh
Thermal correction to Energy 0.262158 Eh
Thermal correction to Enthalpy 0.263102 Eh
Thermal correction to Gibbs Free Energy 0.199485 Eh
Sum of electronic and zero-point Energies -1127.037493 Eh
Sum of electronic and thermal Energies -1127.020476 Eh
Sum of electronic and thermal Enthalpies -1127.019531 Eh
Sum of electronic and thermal Free Energies -1127.083148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2518 -2.0729 -0.4403 5.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8621 -87.6686 -120.8824 -1.9731 0.4628 4.8254

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