GENERAL INFO

Title: 000293859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14S
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: -977.162187692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.1630 1.9957 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6753 -90.9749 -111.0663 -0.0054 0.0158 5.2289

JOB |

Energies

Energy Value Units
SCF Done: -977.162173794 Eh
Zero-point correction 0.242069 Eh
Thermal correction to Energy 0.255624 Eh
Thermal correction to Enthalpy 0.256568 Eh
Thermal correction to Gibbs Free Energy 0.199438 Eh
Sum of electronic and zero-point Energies -976.920105 Eh
Sum of electronic and thermal Energies -976.906550 Eh
Sum of electronic and thermal Enthalpies -976.905606 Eh
Sum of electronic and thermal Free Energies -976.962735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.2512 -1.9866 2.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6752 -91.4311 -110.1530 0.0005 -0.0021 5.8900

Report data Creative Commons License
This HTML file Creative Commons License