GENERAL INFO

Title: 000088657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 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: -1807.35093172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -1.8618 -0.0213 1.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4874 -120.7432 -109.6544 -0.0123 -1.4382 -0.0999

JOB |

Energies

Energy Value Units
SCF Done: -1807.35093257 Eh
Zero-point correction 0.215938 Eh
Thermal correction to Energy 0.236283 Eh
Thermal correction to Enthalpy 0.237227 Eh
Thermal correction to Gibbs Free Energy 0.159574 Eh
Sum of electronic and zero-point Energies -1807.134994 Eh
Sum of electronic and thermal Energies -1807.114649 Eh
Sum of electronic and thermal Enthalpies -1807.113705 Eh
Sum of electronic and thermal Free Energies -1807.191358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -0.0231 -1.8618 1.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5271 -109.6147 -121.2460 1.8198 0.0084 -0.1121

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