GENERAL INFO

Title: 000268810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H25NS2
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: -1969.18409479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7870 -0.7343 0.5960 1.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8139 -194.1095 -180.0373 4.8739 2.0422 9.7956

JOB |

Energies

Energy Value Units
SCF Done: -1969.18402724 Eh
Zero-point correction 0.446824 Eh
Thermal correction to Energy 0.474766 Eh
Thermal correction to Enthalpy 0.475710 Eh
Thermal correction to Gibbs Free Energy 0.385383 Eh
Sum of electronic and zero-point Energies -1968.737203 Eh
Sum of electronic and thermal Energies -1968.709261 Eh
Sum of electronic and thermal Enthalpies -1968.708317 Eh
Sum of electronic and thermal Free Energies -1968.798644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7497 -0.7897 0.5720 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0771 -194.1663 -181.5823 5.1494 3.6057 9.7378

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