GENERAL INFO

Title: 000153373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98272
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: -1089.00300560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1870 -0.9977 0.0000 1.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7221 -102.7084 -124.7473 -0.5214 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1089.00300245 Eh
Zero-point correction 0.217382 Eh
Thermal correction to Energy 0.230107 Eh
Thermal correction to Enthalpy 0.231051 Eh
Thermal correction to Gibbs Free Energy 0.178627 Eh
Sum of electronic and zero-point Energies -1088.785621 Eh
Sum of electronic and thermal Energies -1088.772896 Eh
Sum of electronic and thermal Enthalpies -1088.771951 Eh
Sum of electronic and thermal Free Energies -1088.824375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1808 0.9988 0.0001 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7214 -102.3727 -124.7472 0.4560 0.0006 0.0000

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