GENERAL INFO

Title: 000145392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1279.77259149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.3693 -0.0007 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3585 -152.4307 -122.4269 0.0009 -0.1390 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1279.77260329 Eh
Zero-point correction 0.284441 Eh
Thermal correction to Energy 0.303836 Eh
Thermal correction to Enthalpy 0.304780 Eh
Thermal correction to Gibbs Free Energy 0.234024 Eh
Sum of electronic and zero-point Energies -1279.488162 Eh
Sum of electronic and thermal Energies -1279.468767 Eh
Sum of electronic and thermal Enthalpies -1279.467823 Eh
Sum of electronic and thermal Free Energies -1279.538579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.3693 -0.0001 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3617 -152.3750 -122.4237 -0.0007 0.2890 -0.0031

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