GENERAL INFO

Title: 000217624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N3O5S2
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: -2149.72072022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9960 2.0504 -0.2534 7.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1165 -187.6830 -205.8647 8.3971 -4.7512 -2.8940

JOB |

Energies

Energy Value Units
SCF Done: -2149.72065690 Eh
Zero-point correction 0.431108 Eh
Thermal correction to Energy 0.463930 Eh
Thermal correction to Enthalpy 0.464874 Eh
Thermal correction to Gibbs Free Energy 0.358636 Eh
Sum of electronic and zero-point Energies -2149.289549 Eh
Sum of electronic and thermal Energies -2149.256727 Eh
Sum of electronic and thermal Enthalpies -2149.255783 Eh
Sum of electronic and thermal Free Energies -2149.362021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0150 1.9642 0.3793 7.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5099 -187.9587 -205.5396 -5.7949 -5.1067 3.8355

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