GENERAL INFO

Title: 000081017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 O 12 S 4
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: -3107.88406139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0003 -0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7138 -206.0260 -219.4610 0.0013 -0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -3107.88406140 Eh
Zero-point correction 0.242778 Eh
Thermal correction to Energy 0.275575 Eh
Thermal correction to Enthalpy 0.276519 Eh
Thermal correction to Gibbs Free Energy 0.177819 Eh
Sum of electronic and zero-point Energies -3107.641284 Eh
Sum of electronic and thermal Energies -3107.608486 Eh
Sum of electronic and thermal Enthalpies -3107.607542 Eh
Sum of electronic and thermal Free Energies -3107.706242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0003 0.0002 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.7138 -206.0260 -219.4610 0.0007 -0.0011 0.0008

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