GENERAL INFO

Title: 000187068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 8 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: -2012.87803332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0941 6.1831 -3.0343 7.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0539 -201.5700 -215.1963 -6.9810 7.1108 6.7798

JOB |

Energies

Energy Value Units
SCF Done: -2012.87797380 Eh
Zero-point correction 0.401354 Eh
Thermal correction to Energy 0.435531 Eh
Thermal correction to Enthalpy 0.436475 Eh
Thermal correction to Gibbs Free Energy 0.330762 Eh
Sum of electronic and zero-point Energies -2012.476619 Eh
Sum of electronic and thermal Energies -2012.442443 Eh
Sum of electronic and thermal Enthalpies -2012.441499 Eh
Sum of electronic and thermal Free Energies -2012.547211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -1.9076 -7.2148 7.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4925 -204.9335 -209.5508 6.1622 -5.0952 8.2243

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