GENERAL INFO

Title: 000181671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1138.07142550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3360 7.3610 -0.8319 8.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8091 -88.3697 -96.7184 -16.2660 5.0896 3.3250

JOB |

Energies

Energy Value Units
SCF Done: -1138.07141610 Eh
Zero-point correction 0.162645 Eh
Thermal correction to Energy 0.178969 Eh
Thermal correction to Enthalpy 0.179913 Eh
Thermal correction to Gibbs Free Energy 0.117036 Eh
Sum of electronic and zero-point Energies -1137.908771 Eh
Sum of electronic and thermal Energies -1137.892448 Eh
Sum of electronic and thermal Enthalpies -1137.891503 Eh
Sum of electronic and thermal Free Energies -1137.954381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2567 -2.3447 -0.0649 8.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3427 -85.1326 -95.7164 -15.2782 -4.1922 0.6015

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