GENERAL INFO

Title: 000018497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 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: -1391.76568054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7817 7.0807 -2.2195 7.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5314 -150.9350 -140.8472 18.3524 0.9781 0.2860

JOB |

Energies

Energy Value Units
SCF Done: -1391.76546609 Eh
Zero-point correction 0.354138 Eh
Thermal correction to Energy 0.376587 Eh
Thermal correction to Enthalpy 0.377532 Eh
Thermal correction to Gibbs Free Energy 0.301209 Eh
Sum of electronic and zero-point Energies -1391.411328 Eh
Sum of electronic and thermal Energies -1391.388879 Eh
Sum of electronic and thermal Enthalpies -1391.387934 Eh
Sum of electronic and thermal Free Energies -1391.464257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 -6.3229 3.8742 7.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3794 -150.6318 -142.1173 -17.4684 5.3599 2.7737

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