GENERAL INFO

Title: 000171097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 25 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: -2023.72322206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 4.9110 0.3216 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2811 -150.6384 -216.4169 0.9731 1.7111 2.0930

JOB |

Energies

Energy Value Units
SCF Done: -2023.72322929 Eh
Zero-point correction 0.458971 Eh
Thermal correction to Energy 0.487698 Eh
Thermal correction to Enthalpy 0.488642 Eh
Thermal correction to Gibbs Free Energy 0.397785 Eh
Sum of electronic and zero-point Energies -2023.264258 Eh
Sum of electronic and thermal Energies -2023.235531 Eh
Sum of electronic and thermal Enthalpies -2023.234587 Eh
Sum of electronic and thermal Free Energies -2023.325445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 4.8392 0.0246 4.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.2587 -150.7425 -216.5038 -0.0013 -0.0733 0.1203

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