GENERAL INFO

Title: 000162715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 O 7 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: -1941.37864336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3450 -1.9684 -0.4099 5.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5561 -215.2265 -203.5165 9.5309 5.5408 -25.9412

JOB |

Energies

Energy Value Units
SCF Done: -1941.37865720 Eh
Zero-point correction 0.469032 Eh
Thermal correction to Energy 0.501522 Eh
Thermal correction to Enthalpy 0.502466 Eh
Thermal correction to Gibbs Free Energy 0.404321 Eh
Sum of electronic and zero-point Energies -1940.909625 Eh
Sum of electronic and thermal Energies -1940.877135 Eh
Sum of electronic and thermal Enthalpies -1940.876191 Eh
Sum of electronic and thermal Free Energies -1940.974336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1172 -2.5153 -0.3196 5.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3748 -217.4199 -202.3273 2.0537 3.5404 -26.2235

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