GENERAL INFO

Title: 000052362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 N 2 S 4
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: -2857.22226988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7518 0.3772 -2.2595 2.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7688 -231.8744 -234.5946 -22.0479 -21.6170 -12.7072

JOB |

Energies

Energy Value Units
SCF Done: -2857.22209720 Eh
Zero-point correction 0.449508 Eh
Thermal correction to Energy 0.481862 Eh
Thermal correction to Enthalpy 0.482806 Eh
Thermal correction to Gibbs Free Energy 0.380851 Eh
Sum of electronic and zero-point Energies -2856.772589 Eh
Sum of electronic and thermal Energies -2856.740235 Eh
Sum of electronic and thermal Enthalpies -2856.739291 Eh
Sum of electronic and thermal Free Energies -2856.841247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9321 -2.1206 0.6726 2.4121

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5061 -235.4222 -230.7329 25.5487 16.7126 -12.6461

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