GENERAL INFO

Title: 000084738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 6 S 3
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: -1995.66067391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3096 -1.4632 2.3047 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1921 -131.6833 -127.0212 -8.4442 -24.0725 0.8679

JOB |

Energies

Energy Value Units
SCF Done: -1995.66063019 Eh
Zero-point correction 0.222105 Eh
Thermal correction to Energy 0.244665 Eh
Thermal correction to Enthalpy 0.245609 Eh
Thermal correction to Gibbs Free Energy 0.164394 Eh
Sum of electronic and zero-point Energies -1995.438525 Eh
Sum of electronic and thermal Energies -1995.415965 Eh
Sum of electronic and thermal Enthalpies -1995.415021 Eh
Sum of electronic and thermal Free Energies -1995.496236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8327 -0.5191 -2.3531 3.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8668 -122.8077 -128.7786 6.1066 -20.7102 -11.4748

Report data Creative Commons License
This HTML file Creative Commons License