GENERAL INFO

Title: 000284348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180015
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: -1127.28893150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7217 6.1346 -2.4127 7.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7682 -124.2253 -112.1871 -13.9459 3.4997 9.8376

JOB |

Energies

Energy Value Units
SCF Done: -1127.28892261 Eh
Zero-point correction 0.244526 Eh
Thermal correction to Energy 0.261074 Eh
Thermal correction to Enthalpy 0.262018 Eh
Thermal correction to Gibbs Free Energy 0.198106 Eh
Sum of electronic and zero-point Energies -1127.044396 Eh
Sum of electronic and thermal Energies -1127.027848 Eh
Sum of electronic and thermal Enthalpies -1127.026904 Eh
Sum of electronic and thermal Free Energies -1127.090817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0654 -6.4274 -0.3939 7.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7339 -126.4198 -106.9560 15.4801 2.4204 1.3574

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