GENERAL INFO

Title: 000275104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3S
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: -1277.50396470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7243 4.0400 0.6139 4.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6021 -126.0829 -128.4667 3.4845 7.5328 0.9453

JOB |

Energies

Energy Value Units
SCF Done: -1277.50393664 Eh
Zero-point correction 0.240955 Eh
Thermal correction to Energy 0.259145 Eh
Thermal correction to Enthalpy 0.260089 Eh
Thermal correction to Gibbs Free Energy 0.192090 Eh
Sum of electronic and zero-point Energies -1277.262982 Eh
Sum of electronic and thermal Energies -1277.244792 Eh
Sum of electronic and thermal Enthalpies -1277.243848 Eh
Sum of electronic and thermal Free Energies -1277.311846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 3.7691 -0.6661 4.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9183 -123.4544 -129.4892 8.0101 4.3931 -0.0238

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