GENERAL INFO

Title: 000265225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N4O5S2
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: -2317.92760393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2793 3.4425 -7.3046 8.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7237 -149.3635 -244.1994 15.8520 -0.9997 -21.4140

JOB |

Energies

Energy Value Units
SCF Done: -2317.92756885 Eh
Zero-point correction 0.439302 Eh
Thermal correction to Energy 0.474626 Eh
Thermal correction to Enthalpy 0.475570 Eh
Thermal correction to Gibbs Free Energy 0.364618 Eh
Sum of electronic and zero-point Energies -2317.488267 Eh
Sum of electronic and thermal Energies -2317.452943 Eh
Sum of electronic and thermal Enthalpies -2317.451999 Eh
Sum of electronic and thermal Free Energies -2317.562951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 -2.7595 -7.6345 8.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1492 -155.9348 -238.1427 17.1079 6.4905 29.4689

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