GENERAL INFO

Title: 000220644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10S
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: -936.653638771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0359 -1.3772 -0.6649 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1297 -87.0871 -99.2734 -0.2279 4.9611 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -936.653615293 Eh
Zero-point correction 0.188668 Eh
Thermal correction to Energy 0.201821 Eh
Thermal correction to Enthalpy 0.202765 Eh
Thermal correction to Gibbs Free Energy 0.144093 Eh
Sum of electronic and zero-point Energies -936.464947 Eh
Sum of electronic and thermal Energies -936.451794 Eh
Sum of electronic and thermal Enthalpies -936.450850 Eh
Sum of electronic and thermal Free Energies -936.509523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 1.5112 0.2301 1.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3930 -87.1033 -99.6730 -0.4645 -2.1166 -2.2676

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