GENERAL INFO

Title: 000103140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 6 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: -2643.51036429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9847 14.8427 0.3735 17.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9483 -230.3700 -265.9366 43.3845 -20.8939 -11.5317

JOB |

Energies

Energy Value Units
SCF Done: -2643.51035335 Eh
Zero-point correction 0.433659 Eh
Thermal correction to Energy 0.465547 Eh
Thermal correction to Enthalpy 0.466491 Eh
Thermal correction to Gibbs Free Energy 0.370376 Eh
Sum of electronic and zero-point Energies -2643.076695 Eh
Sum of electronic and thermal Energies -2643.044807 Eh
Sum of electronic and thermal Enthalpies -2643.043862 Eh
Sum of electronic and thermal Free Energies -2643.139977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1180 -17.3432 -0.6157 17.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0266 -246.1784 -268.4171 9.6625 16.3357 1.8962

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