GENERAL INFO

Title: 000002628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 7 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: -3219.06091039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9009 2.0222 6.1746 6.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6222 -232.7457 -240.4390 -5.1462 9.1732 -10.8250

JOB |

Energies

Energy Value Units
SCF Done: -3219.06086919 Eh
Zero-point correction 0.393193 Eh
Thermal correction to Energy 0.432229 Eh
Thermal correction to Enthalpy 0.433173 Eh
Thermal correction to Gibbs Free Energy 0.310749 Eh
Sum of electronic and zero-point Energies -3218.667676 Eh
Sum of electronic and thermal Energies -3218.628640 Eh
Sum of electronic and thermal Enthalpies -3218.627696 Eh
Sum of electronic and thermal Free Energies -3218.750120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8433 -0.3676 6.5034 6.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6297 -225.5215 -241.7282 -17.1383 -9.5359 10.6624

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