GENERAL INFO

Title: 000065966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 5 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: -1641.16692030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 3.0258 -7.2111 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0858 -162.6603 -183.8023 21.0870 -18.7692 -1.1335

JOB |

Energies

Energy Value Units
SCF Done: -1641.16688643 Eh
Zero-point correction 0.399875 Eh
Thermal correction to Energy 0.426286 Eh
Thermal correction to Enthalpy 0.427230 Eh
Thermal correction to Gibbs Free Energy 0.341025 Eh
Sum of electronic and zero-point Energies -1640.767011 Eh
Sum of electronic and thermal Energies -1640.740600 Eh
Sum of electronic and thermal Enthalpies -1640.739656 Eh
Sum of electronic and thermal Free Energies -1640.825861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5194 3.6721 -6.9591 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3491 -160.2866 -183.5524 21.5894 -17.2564 -0.6604

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