GENERAL INFO

Title: 000274559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O6S4
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: -3037.90641336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8128 3.0027 -5.0995 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.7405 -229.8089 -215.7726 -10.0177 -26.6553 -7.2762

JOB |

Energies

Energy Value Units
SCF Done: -3037.90639907 Eh
Zero-point correction 0.444416 Eh
Thermal correction to Energy 0.482394 Eh
Thermal correction to Enthalpy 0.483338 Eh
Thermal correction to Gibbs Free Energy 0.369137 Eh
Sum of electronic and zero-point Energies -3037.461983 Eh
Sum of electronic and thermal Energies -3037.424005 Eh
Sum of electronic and thermal Enthalpies -3037.423061 Eh
Sum of electronic and thermal Free Energies -3037.537262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1138 -0.8644 4.5439 6.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3665 -247.1287 -209.1266 11.6516 13.4909 -20.1221

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