GENERAL INFO

Title: 000109019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1840.04264375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.3446 -1.0566 -2.7283 16.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3009 -192.5084 -205.7686 4.8374 43.6346 8.5045

JOB |

Energies

Energy Value Units
SCF Done: -1840.04263036 Eh
Zero-point correction 0.430599 Eh
Thermal correction to Energy 0.462084 Eh
Thermal correction to Enthalpy 0.463028 Eh
Thermal correction to Gibbs Free Energy 0.362369 Eh
Sum of electronic and zero-point Energies -1839.612031 Eh
Sum of electronic and thermal Energies -1839.580546 Eh
Sum of electronic and thermal Enthalpies -1839.579602 Eh
Sum of electronic and thermal Free Energies -1839.680261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2941 -0.1585 3.1939 16.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2293 -200.5584 -196.8044 12.8664 41.5657 -10.8289

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