GENERAL INFO

Title: 000264429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H16S
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: -1397.02789374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2639 0.0332 -0.8603 0.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2132 -146.8637 -164.8527 4.1088 0.8819 -0.3193

JOB |

Energies

Energy Value Units
SCF Done: -1397.02789172 Eh
Zero-point correction 0.329948 Eh
Thermal correction to Energy 0.349717 Eh
Thermal correction to Enthalpy 0.350662 Eh
Thermal correction to Gibbs Free Energy 0.279665 Eh
Sum of electronic and zero-point Energies -1396.697943 Eh
Sum of electronic and thermal Energies -1396.678174 Eh
Sum of electronic and thermal Enthalpies -1396.677230 Eh
Sum of electronic and thermal Free Energies -1396.748227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2800 0.0333 -0.8551 0.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9932 -147.0436 -164.6845 3.8870 1.2733 -0.1577

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