GENERAL INFO

Title: 000249751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153099
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: -1165.51836789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0389 -3.9692 -0.5730 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9274 -125.8785 -115.5857 0.4184 -3.8235 -1.4522

JOB |

Energies

Energy Value Units
SCF Done: -1165.51830557 Eh
Zero-point correction 0.253828 Eh
Thermal correction to Energy 0.271140 Eh
Thermal correction to Enthalpy 0.272084 Eh
Thermal correction to Gibbs Free Energy 0.204466 Eh
Sum of electronic and zero-point Energies -1165.264477 Eh
Sum of electronic and thermal Energies -1165.247166 Eh
Sum of electronic and thermal Enthalpies -1165.246222 Eh
Sum of electronic and thermal Free Energies -1165.313840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 -4.0099 -0.0070 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6027 -123.4234 -115.7110 0.0275 -2.1112 -0.0922

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