GENERAL INFO

Title: 000036110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1091.38086804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2241 -1.0126 -0.0005 1.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5687 -104.9640 -125.9580 3.0957 -0.0003 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1091.38083842 Eh
Zero-point correction 0.259719 Eh
Thermal correction to Energy 0.274207 Eh
Thermal correction to Enthalpy 0.275151 Eh
Thermal correction to Gibbs Free Energy 0.219106 Eh
Sum of electronic and zero-point Energies -1091.121119 Eh
Sum of electronic and thermal Energies -1091.106631 Eh
Sum of electronic and thermal Enthalpies -1091.105687 Eh
Sum of electronic and thermal Free Energies -1091.161732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2472 -1.0074 -0.0005 1.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6754 -104.5591 -125.9578 3.0612 -0.0004 0.0016

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