GENERAL INFO

Title: 000293140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N4O8S2
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: -2392.23161284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7734 -10.6588 0.0531 12.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4675 -216.1471 -239.7985 4.0692 23.9480 16.8337

JOB |

Energies

Energy Value Units
SCF Done: -2392.23167178 Eh
Zero-point correction 0.454463 Eh
Thermal correction to Energy 0.489315 Eh
Thermal correction to Enthalpy 0.490259 Eh
Thermal correction to Gibbs Free Energy 0.387212 Eh
Sum of electronic and zero-point Energies -2391.777209 Eh
Sum of electronic and thermal Energies -2391.742356 Eh
Sum of electronic and thermal Enthalpies -2391.741412 Eh
Sum of electronic and thermal Free Energies -2391.844460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6280 0.1000 -0.0140 12.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9924 -227.4046 -228.6227 0.5237 -0.2499 31.5275

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