GENERAL INFO

Title: 000225869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5S
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: -1313.45112527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8985 4.4463 -1.3096 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6265 -125.1593 -120.2484 17.6792 -8.8965 5.8677

JOB |

Energies

Energy Value Units
SCF Done: -1313.45115607 Eh
Zero-point correction 0.230290 Eh
Thermal correction to Energy 0.248784 Eh
Thermal correction to Enthalpy 0.249729 Eh
Thermal correction to Gibbs Free Energy 0.178815 Eh
Sum of electronic and zero-point Energies -1313.220866 Eh
Sum of electronic and thermal Energies -1313.202372 Eh
Sum of electronic and thermal Enthalpies -1313.201427 Eh
Sum of electronic and thermal Free Energies -1313.272341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 4.3223 1.5406 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9425 -121.6718 -121.0259 -17.6544 -9.4135 -5.4729

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