GENERAL INFO

Title: 000206173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2S
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: -1165.54464643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2334 -0.5552 -0.3955 0.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7982 -118.4916 -114.6943 0.6873 -0.8662 4.1128

JOB |

Energies

Energy Value Units
SCF Done: -1165.54458149 Eh
Zero-point correction 0.256101 Eh
Thermal correction to Energy 0.272423 Eh
Thermal correction to Enthalpy 0.273367 Eh
Thermal correction to Gibbs Free Energy 0.209420 Eh
Sum of electronic and zero-point Energies -1165.288481 Eh
Sum of electronic and thermal Energies -1165.272158 Eh
Sum of electronic and thermal Enthalpies -1165.271214 Eh
Sum of electronic and thermal Free Energies -1165.335161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1516 0.6002 -0.3693 0.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3763 -117.4761 -114.9406 2.7991 1.6971 -4.1225

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