GENERAL INFO

Title: 000110962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 7 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: -1236.65531991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3674 1.4007 3.9314 6.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8527 -101.2616 -106.5362 -0.9491 3.2024 -3.1508

JOB |

Energies

Energy Value Units
SCF Done: -1236.65529438 Eh
Zero-point correction 0.221596 Eh
Thermal correction to Energy 0.241061 Eh
Thermal correction to Enthalpy 0.242005 Eh
Thermal correction to Gibbs Free Energy 0.170109 Eh
Sum of electronic and zero-point Energies -1236.433699 Eh
Sum of electronic and thermal Energies -1236.414233 Eh
Sum of electronic and thermal Enthalpies -1236.413289 Eh
Sum of electronic and thermal Free Energies -1236.485185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6844 4.7073 3.3907 6.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7927 -100.7122 -104.7960 -3.0365 0.2145 -5.5004

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