GENERAL INFO

Title: 000134270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 9 S 1
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: -1653.42819661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1753 1.9222 -2.3064 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3788 -158.2775 -137.4243 -2.2876 2.7140 -2.4509

JOB |

Energies

Energy Value Units
SCF Done: -1653.42819933 Eh
Zero-point correction 0.269406 Eh
Thermal correction to Energy 0.294065 Eh
Thermal correction to Enthalpy 0.295009 Eh
Thermal correction to Gibbs Free Energy 0.214774 Eh
Sum of electronic and zero-point Energies -1653.158793 Eh
Sum of electronic and thermal Energies -1653.134135 Eh
Sum of electronic and thermal Enthalpies -1653.133191 Eh
Sum of electronic and thermal Free Energies -1653.213425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8831 3.2708 0.3029 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0091 -142.8834 -152.4570 3.4501 -0.9916 9.2494

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