GENERAL INFO

Title: 000116586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 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: -2445.75300149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9036 2.1331 -0.0960 15.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0076 -218.9672 -239.8697 23.7997 11.8969 6.4802

JOB |

Energies

Energy Value Units
SCF Done: -2445.75300652 Eh
Zero-point correction 0.410305 Eh
Thermal correction to Energy 0.447301 Eh
Thermal correction to Enthalpy 0.448245 Eh
Thermal correction to Gibbs Free Energy 0.335807 Eh
Sum of electronic and zero-point Energies -2445.342702 Eh
Sum of electronic and thermal Energies -2445.305706 Eh
Sum of electronic and thermal Enthalpies -2445.304762 Eh
Sum of electronic and thermal Free Energies -2445.417200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8848 -2.2556 0.1666 15.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3472 -219.1973 -239.7171 19.5996 -11.7658 -6.7588

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