GENERAL INFO

Title: 000284848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N4O14S4
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: -3708.76459099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 10.3445 0.0757 10.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.5947 -275.6215 -296.8877 0.0011 15.9830 0.1195

JOB |

Energies

Energy Value Units
SCF Done: -3708.76459018 Eh
Zero-point correction 0.367215 Eh
Thermal correction to Energy 0.412037 Eh
Thermal correction to Enthalpy 0.412981 Eh
Thermal correction to Gibbs Free Energy 0.283193 Eh
Sum of electronic and zero-point Energies -3708.397375 Eh
Sum of electronic and thermal Energies -3708.352553 Eh
Sum of electronic and thermal Enthalpies -3708.351609 Eh
Sum of electronic and thermal Free Energies -3708.481397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -10.3448 -0.0068 10.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.6178 -273.1470 -296.8651 -0.1364 -15.9581 -0.0256

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