GENERAL INFO

Title: 000140046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74010
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: -1127.28901218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 -6.7168 -1.9553 7.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8327 -128.1814 -110.9387 -7.4901 -0.1536 -9.5253

JOB |

Energies

Energy Value Units
SCF Done: -1127.28900662 Eh
Zero-point correction 0.244668 Eh
Thermal correction to Energy 0.262113 Eh
Thermal correction to Enthalpy 0.263057 Eh
Thermal correction to Gibbs Free Energy 0.195471 Eh
Sum of electronic and zero-point Energies -1127.044338 Eh
Sum of electronic and thermal Energies -1127.026894 Eh
Sum of electronic and thermal Enthalpies -1127.025949 Eh
Sum of electronic and thermal Free Energies -1127.093536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5457 -6.9338 -0.8483 7.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9867 -130.0681 -106.8899 7.1490 2.4801 -0.0334

Report data Creative Commons License
This HTML file Creative Commons License