GENERAL INFO

Title: 000132466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 7 O 1 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: -1670.01559827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7762 2.4868 -0.7263 2.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2525 -170.8673 -178.7568 -7.7943 3.3444 -5.5573

JOB |

Energies

Energy Value Units
SCF Done: -1670.01560165 Eh
Zero-point correction 0.442268 Eh
Thermal correction to Energy 0.468795 Eh
Thermal correction to Enthalpy 0.469740 Eh
Thermal correction to Gibbs Free Energy 0.380994 Eh
Sum of electronic and zero-point Energies -1669.573334 Eh
Sum of electronic and thermal Energies -1669.546806 Eh
Sum of electronic and thermal Enthalpies -1669.545862 Eh
Sum of electronic and thermal Free Energies -1669.634608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7218 2.4379 -0.9230 2.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6559 -171.6899 -177.9247 -7.2858 3.7845 -6.0099

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