GENERAL INFO

Title: 000148102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 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: -1486.78439682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6762 -1.8185 1.7187 3.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7951 -156.4021 -134.0705 -28.7319 -6.0849 3.3361

JOB |

Energies

Energy Value Units
SCF Done: -1486.78438140 Eh
Zero-point correction 0.342836 Eh
Thermal correction to Energy 0.367945 Eh
Thermal correction to Enthalpy 0.368889 Eh
Thermal correction to Gibbs Free Energy 0.287195 Eh
Sum of electronic and zero-point Energies -1486.441545 Eh
Sum of electronic and thermal Energies -1486.416437 Eh
Sum of electronic and thermal Enthalpies -1486.415492 Eh
Sum of electronic and thermal Free Energies -1486.497186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7707 1.4900 1.9276 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1851 -154.6937 -135.5675 -28.9055 1.5411 -4.7989

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