GENERAL INFO

Title: 000284365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2S
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: -1127.29282284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 6.2258 -1.2256 6.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7847 -127.1411 -106.6394 13.2300 -2.6166 -0.5095

JOB |

Energies

Energy Value Units
SCF Done: -1127.29274908 Eh
Zero-point correction 0.245323 Eh
Thermal correction to Energy 0.262352 Eh
Thermal correction to Enthalpy 0.263296 Eh
Thermal correction to Gibbs Free Energy 0.198353 Eh
Sum of electronic and zero-point Energies -1127.047427 Eh
Sum of electronic and thermal Energies -1127.030397 Eh
Sum of electronic and thermal Enthalpies -1127.029453 Eh
Sum of electronic and thermal Free Energies -1127.094396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6533 -5.8229 2.4690 6.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8452 -124.2740 -107.4466 -12.1241 5.1180 3.3368

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