GENERAL INFO

Title: 000050625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32948
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: -3219.06211033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -5.1885 -0.2780 6.0609

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8679 -215.7009 -233.0050 -16.2592 10.8900 -23.8735

JOB |

Energies

Energy Value Units
SCF Done: -3219.06205614 Eh
Zero-point correction 0.393317 Eh
Thermal correction to Energy 0.431400 Eh
Thermal correction to Enthalpy 0.432344 Eh
Thermal correction to Gibbs Free Energy 0.312950 Eh
Sum of electronic and zero-point Energies -3218.668739 Eh
Sum of electronic and thermal Energies -3218.630656 Eh
Sum of electronic and thermal Enthalpies -3218.629712 Eh
Sum of electronic and thermal Free Energies -3218.749106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9482 5.3198 2.1521 6.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4634 -207.7524 -239.3785 14.1722 -16.7887 -16.8782

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