GENERAL INFO

Title: 000152815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -1102.55542381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4454 3.0556 -2.5614 4.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9234 -87.6452 -97.3398 2.6938 -11.8563 1.1350

JOB |

Energies

Energy Value Units
SCF Done: -1102.55537450 Eh
Zero-point correction 0.206678 Eh
Thermal correction to Energy 0.223568 Eh
Thermal correction to Enthalpy 0.224513 Eh
Thermal correction to Gibbs Free Energy 0.158513 Eh
Sum of electronic and zero-point Energies -1102.348696 Eh
Sum of electronic and thermal Energies -1102.331806 Eh
Sum of electronic and thermal Enthalpies -1102.330862 Eh
Sum of electronic and thermal Free Energies -1102.396862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3310 3.9013 0.9981 4.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5077 -88.7567 -93.4121 -6.7540 -9.9746 -4.1846

Report data Creative Commons License
This HTML file Creative Commons License