GENERAL INFO

Title: 000157593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 8 S 2
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: -1994.78674251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0160 1.1201 -1.1418 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4783 -144.0174 -177.6377 -8.9047 -6.6862 12.2086

JOB |

Energies

Energy Value Units
SCF Done: -1994.78660259 Eh
Zero-point correction 0.304245 Eh
Thermal correction to Energy 0.330497 Eh
Thermal correction to Enthalpy 0.331441 Eh
Thermal correction to Gibbs Free Energy 0.242242 Eh
Sum of electronic and zero-point Energies -1994.482357 Eh
Sum of electronic and thermal Energies -1994.456106 Eh
Sum of electronic and thermal Enthalpies -1994.455161 Eh
Sum of electronic and thermal Free Energies -1994.544361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1338 1.2441 0.9960 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3059 -148.5013 -172.9232 7.7069 -9.8779 -15.4749

Report data Creative Commons License
This HTML file Creative Commons License