GENERAL INFO

Title: 000224167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O6S
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: -1387.47777611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -4.7425 -0.0001 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1886 -147.8801 -124.9536 -0.0253 -19.9214 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1387.47777439 Eh
Zero-point correction 0.212137 Eh
Thermal correction to Energy 0.231314 Eh
Thermal correction to Enthalpy 0.232258 Eh
Thermal correction to Gibbs Free Energy 0.161353 Eh
Sum of electronic and zero-point Energies -1387.265637 Eh
Sum of electronic and thermal Energies -1387.246461 Eh
Sum of electronic and thermal Enthalpies -1387.245516 Eh
Sum of electronic and thermal Free Energies -1387.316422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.7426 -0.0001 4.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7605 -146.9801 -125.3816 0.0007 -19.8116 -0.0013

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