GENERAL INFO

Title: 000037773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 6 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: -1812.20453713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0210 -0.3179 0.0308 0.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3860 -171.0579 -177.9991 0.7270 -6.5122 0.2690

JOB |

Energies

Energy Value Units
SCF Done: -1812.20461021 Eh
Zero-point correction 0.469039 Eh
Thermal correction to Energy 0.501705 Eh
Thermal correction to Enthalpy 0.502649 Eh
Thermal correction to Gibbs Free Energy 0.402786 Eh
Sum of electronic and zero-point Energies -1811.735571 Eh
Sum of electronic and thermal Energies -1811.702905 Eh
Sum of electronic and thermal Enthalpies -1811.701961 Eh
Sum of electronic and thermal Free Energies -1811.801824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 -0.3169 0.0302 0.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8630 -170.9182 -177.5523 0.1111 -6.2066 -0.0067

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