GENERAL INFO

Title: 000286360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18N2O4S2
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: -2129.64285796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4439 -3.8086 6.6476 10.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7524 -168.6568 -208.5871 -6.6696 14.5558 17.4810

JOB |

Energies

Energy Value Units
SCF Done: -2129.64287837 Eh
Zero-point correction 0.358941 Eh
Thermal correction to Energy 0.387803 Eh
Thermal correction to Enthalpy 0.388747 Eh
Thermal correction to Gibbs Free Energy 0.296198 Eh
Sum of electronic and zero-point Energies -2129.283938 Eh
Sum of electronic and thermal Energies -2129.255075 Eh
Sum of electronic and thermal Enthalpies -2129.254131 Eh
Sum of electronic and thermal Free Energies -2129.346681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4073 6.3540 6.3580 10.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1626 -164.3558 -205.4288 5.0318 14.1157 -13.3884

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