GENERAL INFO

Title: 000174372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 S 1
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: -1088.99113418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5444 0.1963 0.0000 0.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9151 -97.4407 -124.7381 1.6380 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1088.99115672 Eh
Zero-point correction 0.217172 Eh
Thermal correction to Energy 0.229867 Eh
Thermal correction to Enthalpy 0.230812 Eh
Thermal correction to Gibbs Free Energy 0.178451 Eh
Sum of electronic and zero-point Energies -1088.773984 Eh
Sum of electronic and thermal Energies -1088.761289 Eh
Sum of electronic and thermal Enthalpies -1088.760345 Eh
Sum of electronic and thermal Free Energies -1088.812705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5472 -0.1880 0.0000 0.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6579 -97.3925 -124.7385 1.4874 0.0003 0.0000

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