GENERAL INFO

Title: 000158424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.13002587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0265 -1.1346 -0.0101 1.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5998 -97.8417 -119.8137 2.2346 -0.2631 -0.1066

JOB |

Energies

Energy Value Units
SCF Done: -1052.12994221 Eh
Zero-point correction 0.231665 Eh
Thermal correction to Energy 0.245658 Eh
Thermal correction to Enthalpy 0.246603 Eh
Thermal correction to Gibbs Free Energy 0.190137 Eh
Sum of electronic and zero-point Energies -1051.898277 Eh
Sum of electronic and thermal Energies -1051.884284 Eh
Sum of electronic and thermal Enthalpies -1051.883340 Eh
Sum of electronic and thermal Free Energies -1051.939805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1656 0.9918 -0.0056 1.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9309 -97.0502 -119.8144 2.3554 0.0290 -0.0045

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