GENERAL INFO

Title: 000181412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 4 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: -1337.67090188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8286 5.9991 4.7854 7.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5729 -155.8234 -129.8029 15.5435 -21.4215 -0.6984

JOB |

Energies

Energy Value Units
SCF Done: -1337.67088728 Eh
Zero-point correction 0.357418 Eh
Thermal correction to Energy 0.381374 Eh
Thermal correction to Enthalpy 0.382318 Eh
Thermal correction to Gibbs Free Energy 0.300538 Eh
Sum of electronic and zero-point Energies -1337.313469 Eh
Sum of electronic and thermal Energies -1337.289514 Eh
Sum of electronic and thermal Enthalpies -1337.288569 Eh
Sum of electronic and thermal Free Energies -1337.370350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9089 -5.8897 4.8888 7.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4747 -156.5197 -129.7087 17.7394 19.7006 0.4139

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