GENERAL INFO

Title: 000271492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2S
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: -975.251929840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4233 -0.5231 -0.0832 0.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1533 -90.9315 -90.0776 -3.4494 -1.5783 -0.6228

JOB |

Energies

Energy Value Units
SCF Done: -975.251932105 Eh
Zero-point correction 0.223628 Eh
Thermal correction to Energy 0.238967 Eh
Thermal correction to Enthalpy 0.239911 Eh
Thermal correction to Gibbs Free Energy 0.178122 Eh
Sum of electronic and zero-point Energies -975.028304 Eh
Sum of electronic and thermal Energies -975.012965 Eh
Sum of electronic and thermal Enthalpies -975.012021 Eh
Sum of electronic and thermal Free Energies -975.073810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4979 -0.2789 -0.3671 0.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8309 -91.1064 -90.8391 0.7571 -0.6224 -1.1198

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