GENERAL INFO

Title: 000285063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O6S
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: -1843.89749963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 -5.1748 0.0628 5.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3226 -215.9446 -191.2287 0.3804 59.4434 0.1323

JOB |

Energies

Energy Value Units
SCF Done: -1843.89742289 Eh
Zero-point correction 0.442747 Eh
Thermal correction to Energy 0.475046 Eh
Thermal correction to Enthalpy 0.475990 Eh
Thermal correction to Gibbs Free Energy 0.376336 Eh
Sum of electronic and zero-point Energies -1843.454676 Eh
Sum of electronic and thermal Energies -1843.422377 Eh
Sum of electronic and thermal Enthalpies -1843.421433 Eh
Sum of electronic and thermal Free Energies -1843.521087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0108 0.0221 -5.1758 5.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9590 -206.6006 -218.3679 -49.0695 -0.0706 0.0379

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