GENERAL INFO

Title: 000293067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O6S2
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: -2241.85195446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1260 -4.0331 -4.0031 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9092 -190.5064 -222.5581 -15.1027 -27.2925 -17.4549

JOB |

Energies

Energy Value Units
SCF Done: -2241.85191945 Eh
Zero-point correction 0.434503 Eh
Thermal correction to Energy 0.470771 Eh
Thermal correction to Enthalpy 0.471715 Eh
Thermal correction to Gibbs Free Energy 0.362752 Eh
Sum of electronic and zero-point Energies -2241.417417 Eh
Sum of electronic and thermal Energies -2241.381149 Eh
Sum of electronic and thermal Enthalpies -2241.380205 Eh
Sum of electronic and thermal Free Energies -2241.489167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3415 -2.6451 -4.8885 6.4854

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9701 -184.4046 -226.8542 -6.7419 -32.6097 -5.7967

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