GENERAL INFO

Title: 000080747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 16 S 4
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: -3520.29189988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 0.0303 5.4759 5.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.7792 -289.9483 -273.0872 62.2918 -0.6168 0.4069

JOB |

Energies

Energy Value Units
SCF Done: -3520.29205773 Eh
Zero-point correction 0.310621 Eh
Thermal correction to Energy 0.350982 Eh
Thermal correction to Enthalpy 0.351926 Eh
Thermal correction to Gibbs Free Energy 0.232872 Eh
Sum of electronic and zero-point Energies -3519.981436 Eh
Sum of electronic and thermal Energies -3519.941076 Eh
Sum of electronic and thermal Enthalpies -3519.940132 Eh
Sum of electronic and thermal Free Energies -3520.059186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -0.0196 -5.4745 5.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.8852 -254.8383 -271.0102 -45.3546 0.2064 -0.1384

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