GENERAL INFO

Title: 000050948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -1334.29194976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0191 -1.0954 -3.3838 5.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6112 -137.7599 -130.9262 -17.5511 -18.0451 1.5885

JOB |

Energies

Energy Value Units
SCF Done: -1334.29200215 Eh
Zero-point correction 0.305661 Eh
Thermal correction to Energy 0.328496 Eh
Thermal correction to Enthalpy 0.329440 Eh
Thermal correction to Gibbs Free Energy 0.252241 Eh
Sum of electronic and zero-point Energies -1333.986341 Eh
Sum of electronic and thermal Energies -1333.963506 Eh
Sum of electronic and thermal Enthalpies -1333.962562 Eh
Sum of electronic and thermal Free Energies -1334.039761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8806 0.8906 3.5982 5.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1862 -137.5816 -132.4616 16.6594 17.2711 0.7807

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