GENERAL INFO

Title: 000029095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1946.40552377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4819 2.4925 0.9551 2.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7048 -150.9377 -199.3868 -2.8111 -7.3562 12.6914

JOB |

Energies

Energy Value Units
SCF Done: -1946.40559064 Eh
Zero-point correction 0.427172 Eh
Thermal correction to Energy 0.453331 Eh
Thermal correction to Enthalpy 0.454275 Eh
Thermal correction to Gibbs Free Energy 0.370568 Eh
Sum of electronic and zero-point Energies -1945.978419 Eh
Sum of electronic and thermal Energies -1945.952259 Eh
Sum of electronic and thermal Enthalpies -1945.951315 Eh
Sum of electronic and thermal Free Energies -1946.035023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 3.2364 0.0029 3.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2166 -147.3371 -202.8215 0.0042 -1.3971 0.0178

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