GENERAL INFO

Title: 000266130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18S3
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: -1851.64287856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.1428 0.0017 1.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4256 -135.6822 -134.2724 -0.0066 6.4103 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1851.64287830 Eh
Zero-point correction 0.298350 Eh
Thermal correction to Energy 0.318229 Eh
Thermal correction to Enthalpy 0.319174 Eh
Thermal correction to Gibbs Free Energy 0.248233 Eh
Sum of electronic and zero-point Energies -1851.344528 Eh
Sum of electronic and thermal Energies -1851.324649 Eh
Sum of electronic and thermal Enthalpies -1851.323705 Eh
Sum of electronic and thermal Free Energies -1851.394646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.1428 0.0009 1.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4123 -136.1427 -134.2858 -0.0028 6.4011 -0.0012

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