GENERAL INFO

Title: 000287561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4S3
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: -1845.38826900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3689 -5.9283 -1.2433 6.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0728 -128.1534 -120.3658 3.7955 -1.6579 -2.6921

JOB |

Energies

Energy Value Units
SCF Done: -1845.38823193 Eh
Zero-point correction 0.221758 Eh
Thermal correction to Energy 0.240788 Eh
Thermal correction to Enthalpy 0.241732 Eh
Thermal correction to Gibbs Free Energy 0.170920 Eh
Sum of electronic and zero-point Energies -1845.166474 Eh
Sum of electronic and thermal Energies -1845.147444 Eh
Sum of electronic and thermal Enthalpies -1845.146500 Eh
Sum of electronic and thermal Free Energies -1845.217312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0613 0.1205 -0.2766 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4247 -104.3825 -119.9190 -1.8085 -0.0728 1.1640

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