GENERAL INFO

Title: 000004311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1466.92871072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0182 -3.1873 0.6941 5.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4290 -153.6369 -146.3469 -19.8773 0.8314 -3.1387

JOB |

Energies

Energy Value Units
SCF Done: -1466.92866538 Eh
Zero-point correction 0.354496 Eh
Thermal correction to Energy 0.381188 Eh
Thermal correction to Enthalpy 0.382132 Eh
Thermal correction to Gibbs Free Energy 0.291288 Eh
Sum of electronic and zero-point Energies -1466.574169 Eh
Sum of electronic and thermal Energies -1466.547478 Eh
Sum of electronic and thermal Enthalpies -1466.546534 Eh
Sum of electronic and thermal Free Energies -1466.637377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8263 3.4994 0.5312 5.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6928 -150.4702 -146.7218 -22.1485 0.8622 2.9097

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