GENERAL INFO

Title: 000128772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -1521.01386308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9912 -1.6625 -1.7658 6.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5514 -152.1051 -143.1671 18.5697 24.4487 -5.3549

JOB |

Energies

Energy Value Units
SCF Done: -1521.01386395 Eh
Zero-point correction 0.352348 Eh
Thermal correction to Energy 0.377986 Eh
Thermal correction to Enthalpy 0.378930 Eh
Thermal correction to Gibbs Free Energy 0.293925 Eh
Sum of electronic and zero-point Energies -1520.661516 Eh
Sum of electronic and thermal Energies -1520.635878 Eh
Sum of electronic and thermal Enthalpies -1520.634933 Eh
Sum of electronic and thermal Free Energies -1520.719939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8056 1.8436 2.1621 6.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8382 -153.3295 -146.4516 -18.7519 -24.5168 -7.0365

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