GENERAL INFO

Title: 000248236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14S
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: -1243.58791105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0547 0.0981 -0.7539 0.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6021 -120.6944 -145.6954 3.7997 2.2611 1.0533

JOB |

Energies

Energy Value Units
SCF Done: -1243.58797997 Eh
Zero-point correction 0.283433 Eh
Thermal correction to Energy 0.300512 Eh
Thermal correction to Enthalpy 0.301456 Eh
Thermal correction to Gibbs Free Energy 0.236275 Eh
Sum of electronic and zero-point Energies -1243.304547 Eh
Sum of electronic and thermal Energies -1243.287468 Eh
Sum of electronic and thermal Enthalpies -1243.286524 Eh
Sum of electronic and thermal Free Energies -1243.351705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 0.1249 0.7480 0.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8267 -121.6473 -145.3461 -3.5678 2.9632 -1.8490

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