GENERAL INFO

Title: 000104312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2 O 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2278.77154089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.5770 -0.0007 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.8800 -221.2715 -211.8521 -0.0006 -19.9008 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -2278.77152314 Eh
Zero-point correction 0.344562 Eh
Thermal correction to Energy 0.375041 Eh
Thermal correction to Enthalpy 0.375985 Eh
Thermal correction to Gibbs Free Energy 0.279437 Eh
Sum of electronic and zero-point Energies -2278.426962 Eh
Sum of electronic and thermal Energies -2278.396482 Eh
Sum of electronic and thermal Enthalpies -2278.395538 Eh
Sum of electronic and thermal Free Energies -2278.492086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.5771 -0.0007 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3993 -220.1101 -213.3328 -0.0020 -21.8368 0.0036

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