GENERAL INFO

Title: 000147453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78076
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: -1486.78441275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6483 -1.8150 -1.7467 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4972 -156.7918 -134.0331 -28.6640 5.8316 -3.7356

JOB |

Energies

Energy Value Units
SCF Done: -1486.78438337 Eh
Zero-point correction 0.342840 Eh
Thermal correction to Energy 0.367949 Eh
Thermal correction to Enthalpy 0.368894 Eh
Thermal correction to Gibbs Free Energy 0.287199 Eh
Sum of electronic and zero-point Energies -1486.441543 Eh
Sum of electronic and thermal Energies -1486.416434 Eh
Sum of electronic and thermal Enthalpies -1486.415490 Eh
Sum of electronic and thermal Free Energies -1486.497184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7726 1.4867 1.9263 3.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2325 -154.6570 -135.5761 28.9320 -1.5515 -4.7974

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