GENERAL INFO

Title: 000172758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 9 S 3
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: -2845.54351632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2637 1.7826 -8.0558 15.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.4681 -201.0002 -240.1136 -36.8223 -8.3764 -12.1846

JOB |

Energies

Energy Value Units
SCF Done: -2845.54334544 Eh
Zero-point correction 0.396138 Eh
Thermal correction to Energy 0.432884 Eh
Thermal correction to Enthalpy 0.433828 Eh
Thermal correction to Gibbs Free Energy 0.328409 Eh
Sum of electronic and zero-point Energies -2845.147208 Eh
Sum of electronic and thermal Energies -2845.110461 Eh
Sum of electronic and thermal Enthalpies -2845.109517 Eh
Sum of electronic and thermal Free Energies -2845.214936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6937 -1.3066 -5.1398 15.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8441 -189.3798 -247.5911 -13.7587 -21.6444 -13.0062

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