GENERAL INFO

Title: 000132382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 O 3 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: -1472.58642868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 0.5143 2.0863 2.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6565 -149.8294 -173.7207 3.4213 -15.3187 -0.2236

JOB |

Energies

Energy Value Units
SCF Done: -1472.58644560 Eh
Zero-point correction 0.359033 Eh
Thermal correction to Energy 0.383105 Eh
Thermal correction to Enthalpy 0.384050 Eh
Thermal correction to Gibbs Free Energy 0.301765 Eh
Sum of electronic and zero-point Energies -1472.227413 Eh
Sum of electronic and thermal Energies -1472.203340 Eh
Sum of electronic and thermal Enthalpies -1472.202396 Eh
Sum of electronic and thermal Free Energies -1472.284680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4797 0.5942 1.9557 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1469 -155.2639 -165.5755 12.3582 14.7463 -9.1593

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