GENERAL INFO

Title: 000153527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 6 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: -1388.76520128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 2.5168 -0.0008 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4357 -116.4577 -127.8587 -0.0112 -6.4895 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1388.76520147 Eh
Zero-point correction 0.237028 Eh
Thermal correction to Energy 0.255783 Eh
Thermal correction to Enthalpy 0.256727 Eh
Thermal correction to Gibbs Free Energy 0.187076 Eh
Sum of electronic and zero-point Energies -1388.528173 Eh
Sum of electronic and thermal Energies -1388.509419 Eh
Sum of electronic and thermal Enthalpies -1388.508474 Eh
Sum of electronic and thermal Free Energies -1388.578126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5168 -0.0008 0.0007 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2728 -130.4218 -127.8727 0.0066 0.0258 -6.4922

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