GENERAL INFO

Title: 000228533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O6S
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: -1465.95716135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0094 -6.8801 0.0036 6.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0753 -158.8757 -144.4092 -0.0657 19.3255 -0.0137

JOB |

Energies

Energy Value Units
SCF Done: -1465.95719169 Eh
Zero-point correction 0.264848 Eh
Thermal correction to Energy 0.287925 Eh
Thermal correction to Enthalpy 0.288869 Eh
Thermal correction to Gibbs Free Energy 0.207575 Eh
Sum of electronic and zero-point Energies -1465.692344 Eh
Sum of electronic and thermal Energies -1465.669266 Eh
Sum of electronic and thermal Enthalpies -1465.668322 Eh
Sum of electronic and thermal Free Energies -1465.749617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.8801 0.0000 6.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4715 -158.3192 -141.0097 -0.0003 22.7156 0.0042

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