GENERAL INFO

Title: 000279561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3S
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: -1202.46159458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3927 0.0251 -2.4733 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5496 -117.5970 -123.9705 -11.7446 -6.9879 -6.8451

JOB |

Energies

Energy Value Units
SCF Done: -1202.46156334 Eh
Zero-point correction 0.249579 Eh
Thermal correction to Energy 0.267776 Eh
Thermal correction to Enthalpy 0.268720 Eh
Thermal correction to Gibbs Free Energy 0.198842 Eh
Sum of electronic and zero-point Energies -1202.211984 Eh
Sum of electronic and thermal Energies -1202.193787 Eh
Sum of electronic and thermal Enthalpies -1202.192843 Eh
Sum of electronic and thermal Free Energies -1202.262722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3217 1.4765 -2.0321 2.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9130 -114.3690 -129.6481 -1.6822 -7.5996 0.1058

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