GENERAL INFO

Title: 000110423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 7 S 3
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: -2296.42573134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5955 -0.1118 3.1964 3.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9186 -165.5362 -180.5408 2.1945 -1.3057 5.0775

JOB |

Energies

Energy Value Units
SCF Done: -2296.42581447 Eh
Zero-point correction 0.219697 Eh
Thermal correction to Energy 0.244456 Eh
Thermal correction to Enthalpy 0.245401 Eh
Thermal correction to Gibbs Free Energy 0.162171 Eh
Sum of electronic and zero-point Energies -2296.206117 Eh
Sum of electronic and thermal Energies -2296.181358 Eh
Sum of electronic and thermal Enthalpies -2296.180414 Eh
Sum of electronic and thermal Free Energies -2296.263644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5589 1.4502 2.8575 3.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9875 -171.5471 -173.4600 2.1648 0.8455 -8.3837

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