GENERAL INFO

Title: 000272857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O6S
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: -1772.97598500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0211 0.8279 -1.9607 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6314 -170.7616 -184.3046 -7.0551 -7.4876 1.9630

JOB |

Energies

Energy Value Units
SCF Done: -1772.97591285 Eh
Zero-point correction 0.439802 Eh
Thermal correction to Energy 0.471297 Eh
Thermal correction to Enthalpy 0.472241 Eh
Thermal correction to Gibbs Free Energy 0.375530 Eh
Sum of electronic and zero-point Energies -1772.536111 Eh
Sum of electronic and thermal Energies -1772.504616 Eh
Sum of electronic and thermal Enthalpies -1772.503672 Eh
Sum of electronic and thermal Free Energies -1772.600383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1583 -0.9818 1.8823 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8235 -170.1317 -185.5328 -8.3340 2.3308 0.5738

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