GENERAL INFO

Title: 000227325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4S
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: -1277.60403659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4572 -1.6395 -5.0455 6.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7658 -108.4553 -129.0290 -1.5882 -2.6449 -13.5726

JOB |

Energies

Energy Value Units
SCF Done: -1277.60397032 Eh
Zero-point correction 0.252921 Eh
Thermal correction to Energy 0.272742 Eh
Thermal correction to Enthalpy 0.273686 Eh
Thermal correction to Gibbs Free Energy 0.200752 Eh
Sum of electronic and zero-point Energies -1277.351050 Eh
Sum of electronic and thermal Energies -1277.331228 Eh
Sum of electronic and thermal Enthalpies -1277.330284 Eh
Sum of electronic and thermal Free Energies -1277.403219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4539 -2.5306 -5.2603 6.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0829 -105.5372 -134.3162 3.2400 -7.3263 -2.7444

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