GENERAL INFO

Title: 000292390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O7S
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: -1654.04702313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 5.8290 -1.3846 6.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3490 -174.2590 -162.9584 37.2263 2.2571 -1.4818

JOB |

Energies

Energy Value Units
SCF Done: -1654.04699830 Eh
Zero-point correction 0.265593 Eh
Thermal correction to Energy 0.289283 Eh
Thermal correction to Enthalpy 0.290227 Eh
Thermal correction to Gibbs Free Energy 0.211539 Eh
Sum of electronic and zero-point Energies -1653.781405 Eh
Sum of electronic and thermal Energies -1653.757716 Eh
Sum of electronic and thermal Enthalpies -1653.756771 Eh
Sum of electronic and thermal Free Energies -1653.835459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2216 4.9573 2.6616 6.0493

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4777 -156.7640 -162.8270 -30.2244 -6.9623 0.4460

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