GENERAL INFO

Title: 000233907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18S
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: -1245.97940613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2290 -1.3117 1.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8175 -123.0558 -145.9472 0.0014 -0.0030 2.4631

JOB |

Energies

Energy Value Units
SCF Done: -1245.97936975 Eh
Zero-point correction 0.327751 Eh
Thermal correction to Energy 0.346610 Eh
Thermal correction to Enthalpy 0.347554 Eh
Thermal correction to Gibbs Free Energy 0.275914 Eh
Sum of electronic and zero-point Energies -1245.651618 Eh
Sum of electronic and thermal Energies -1245.632760 Eh
Sum of electronic and thermal Enthalpies -1245.631816 Eh
Sum of electronic and thermal Free Energies -1245.703456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2945 1.2986 1.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8179 -122.9000 -146.1787 -0.0010 0.0007 -1.2299

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