GENERAL INFO

Title: 000109018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 6 O 4 S 1
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: -1879.32191724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2313 0.1379 -0.5932 14.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2263 -209.6375 -209.3726 -15.4445 -31.9901 -9.5420

JOB |

Energies

Energy Value Units
SCF Done: -1879.32187628 Eh
Zero-point correction 0.459496 Eh
Thermal correction to Energy 0.491354 Eh
Thermal correction to Enthalpy 0.492299 Eh
Thermal correction to Gibbs Free Energy 0.390659 Eh
Sum of electronic and zero-point Energies -1878.862380 Eh
Sum of electronic and thermal Energies -1878.830522 Eh
Sum of electronic and thermal Enthalpies -1878.829578 Eh
Sum of electronic and thermal Free Energies -1878.931217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2329 -0.4625 0.3462 14.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3389 -219.7609 -199.6575 33.9819 -11.5574 -0.2410

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