GENERAL INFO

Title: 000133839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 10 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: -1950.77853870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 0.8900 6.7789 7.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9578 -127.9953 -143.9115 6.7003 5.8228 9.2507

JOB |

Energies

Energy Value Units
SCF Done: -1950.77851389 Eh
Zero-point correction 0.211014 Eh
Thermal correction to Energy 0.234795 Eh
Thermal correction to Enthalpy 0.235739 Eh
Thermal correction to Gibbs Free Energy 0.156227 Eh
Sum of electronic and zero-point Energies -1950.567499 Eh
Sum of electronic and thermal Energies -1950.543719 Eh
Sum of electronic and thermal Enthalpies -1950.542775 Eh
Sum of electronic and thermal Free Energies -1950.622287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8769 -3.3789 -5.9205 7.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5200 -122.8108 -147.1723 0.9098 -4.2167 0.1522

Report data Creative Commons License
This HTML file Creative Commons License