GENERAL INFO

Title: 000016920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 6 S 2
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: -1522.44428059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 6.8214 0.0591 6.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0644 -107.6553 -117.6343 -0.0449 5.9852 0.1466

JOB |

Energies

Energy Value Units
SCF Done: -1522.44428486 Eh
Zero-point correction 0.235312 Eh
Thermal correction to Energy 0.256167 Eh
Thermal correction to Enthalpy 0.257111 Eh
Thermal correction to Gibbs Free Energy 0.179723 Eh
Sum of electronic and zero-point Energies -1522.208973 Eh
Sum of electronic and thermal Energies -1522.188118 Eh
Sum of electronic and thermal Enthalpies -1522.187174 Eh
Sum of electronic and thermal Free Energies -1522.264562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 6.8217 0.0260 6.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1964 -107.3353 -117.5032 -0.0188 6.1423 0.1193

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