GENERAL INFO

Title: 000142611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 24 S 2
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: -2104.13782211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.0009 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8656 -184.4299 -204.9527 0.0140 0.0035 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -2104.13782210 Eh
Zero-point correction 0.461442 Eh
Thermal correction to Energy 0.488758 Eh
Thermal correction to Enthalpy 0.489702 Eh
Thermal correction to Gibbs Free Energy 0.400403 Eh
Sum of electronic and zero-point Energies -2103.676380 Eh
Sum of electronic and thermal Energies -2103.649064 Eh
Sum of electronic and thermal Enthalpies -2103.648120 Eh
Sum of electronic and thermal Free Energies -2103.737419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 0.0009 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8656 -184.4297 -204.9527 -0.0006 0.0035 0.0008

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