GENERAL INFO

Title: 000052931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1295.04064920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5007 -3.2881 -2.4343 4.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5996 -137.3755 -126.3927 2.4187 -3.2541 3.2372

JOB |

Energies

Energy Value Units
SCF Done: -1295.04054226 Eh
Zero-point correction 0.277603 Eh
Thermal correction to Energy 0.299028 Eh
Thermal correction to Enthalpy 0.299972 Eh
Thermal correction to Gibbs Free Energy 0.225366 Eh
Sum of electronic and zero-point Energies -1294.762940 Eh
Sum of electronic and thermal Energies -1294.741514 Eh
Sum of electronic and thermal Enthalpies -1294.740570 Eh
Sum of electronic and thermal Free Energies -1294.815176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7539 -1.6249 -3.6437 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2550 -137.6579 -127.8625 -4.4015 -2.4875 -2.6907

Report data Creative Commons License
This HTML file Creative Commons License