GENERAL INFO

Title: 000173972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1866.27221367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5914 3.5814 -1.8162 4.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4446 -174.1821 -197.4673 2.4957 -6.4613 14.5792

JOB |

Energies

Energy Value Units
SCF Done: -1866.27218296 Eh
Zero-point correction 0.462339 Eh
Thermal correction to Energy 0.494641 Eh
Thermal correction to Enthalpy 0.495586 Eh
Thermal correction to Gibbs Free Energy 0.394318 Eh
Sum of electronic and zero-point Energies -1865.809844 Eh
Sum of electronic and thermal Energies -1865.777542 Eh
Sum of electronic and thermal Enthalpies -1865.776597 Eh
Sum of electronic and thermal Free Energies -1865.877865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4053 3.3480 2.3392 4.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6245 -170.9491 -200.5258 -1.4619 -7.6668 -10.6543

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