GENERAL INFO

Title: 000284496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S
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: -1089.27349084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4168 -4.1090 -3.4589 6.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2687 -102.2149 -114.7687 -14.8320 -10.7395 -1.5617

JOB |

Energies

Energy Value Units
SCF Done: -1089.27351853 Eh
Zero-point correction 0.244321 Eh
Thermal correction to Energy 0.258768 Eh
Thermal correction to Enthalpy 0.259712 Eh
Thermal correction to Gibbs Free Energy 0.203687 Eh
Sum of electronic and zero-point Energies -1089.029198 Eh
Sum of electronic and thermal Energies -1089.014751 Eh
Sum of electronic and thermal Enthalpies -1089.013807 Eh
Sum of electronic and thermal Free Energies -1089.069832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5321 4.0147 -3.4202 6.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2906 -101.6311 -114.3762 -13.4349 9.7524 1.0399

Report data Creative Commons License
This HTML file Creative Commons License