GENERAL INFO

Title: 000136818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1848.07591976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.6069 4.3796 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3335 -146.8347 -133.4533 0.0086 -0.0012 -2.1292

JOB |

Energies

Energy Value Units
SCF Done: -1848.07591556 Eh
Zero-point correction 0.233627 Eh
Thermal correction to Energy 0.251009 Eh
Thermal correction to Enthalpy 0.251954 Eh
Thermal correction to Gibbs Free Energy 0.186236 Eh
Sum of electronic and zero-point Energies -1847.842289 Eh
Sum of electronic and thermal Energies -1847.824906 Eh
Sum of electronic and thermal Enthalpies -1847.823962 Eh
Sum of electronic and thermal Free Energies -1847.889680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.6343 0.5317 4.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3364 -129.8122 -145.2972 -0.0010 -0.0018 -5.3988

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