GENERAL INFO

Title: 000287549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10OS3
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: -1617.55596056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4369 -2.9657 0.0004 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5425 -90.9406 -101.8134 -1.0106 -0.0003 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1617.55598380 Eh
Zero-point correction 0.168521 Eh
Thermal correction to Energy 0.181530 Eh
Thermal correction to Enthalpy 0.182475 Eh
Thermal correction to Gibbs Free Energy 0.128121 Eh
Sum of electronic and zero-point Energies -1617.387463 Eh
Sum of electronic and thermal Energies -1617.374453 Eh
Sum of electronic and thermal Enthalpies -1617.373509 Eh
Sum of electronic and thermal Free Energies -1617.427863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5343 2.8829 -0.0004 3.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6688 -90.7001 -101.8139 -0.6607 0.0007 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License