GENERAL INFO

Title: 000089601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57947
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: -1138.03610927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8874 -0.1591 -1.3197 3.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4335 -86.7515 -97.2610 -1.2955 -22.5048 2.7727

JOB |

Energies

Energy Value Units
SCF Done: -1138.03610407 Eh
Zero-point correction 0.165706 Eh
Thermal correction to Energy 0.181614 Eh
Thermal correction to Enthalpy 0.182558 Eh
Thermal correction to Gibbs Free Energy 0.121311 Eh
Sum of electronic and zero-point Energies -1137.870398 Eh
Sum of electronic and thermal Energies -1137.854490 Eh
Sum of electronic and thermal Enthalpies -1137.853546 Eh
Sum of electronic and thermal Free Energies -1137.914793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7859 0.1560 1.5221 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8603 -87.1491 -99.7364 0.1240 21.8617 2.8478

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