GENERAL INFO

Title: 000232092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O4S2
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: -2209.37741310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 11.3833 -0.0016 11.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8715 -209.0871 -206.0308 -0.0036 -36.2546 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -2209.37742871 Eh
Zero-point correction 0.435597 Eh
Thermal correction to Energy 0.468978 Eh
Thermal correction to Enthalpy 0.469923 Eh
Thermal correction to Gibbs Free Energy 0.365554 Eh
Sum of electronic and zero-point Energies -2208.941831 Eh
Sum of electronic and thermal Energies -2208.908450 Eh
Sum of electronic and thermal Enthalpies -2208.907506 Eh
Sum of electronic and thermal Free Energies -2209.011875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0118 11.3835 11.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9292 -204.9717 -207.4651 35.0843 -0.0315 0.0009

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