GENERAL INFO

Title: 000146336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 4 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: -1063.02984073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9272 -2.4219 3.3254 5.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2062 -93.0891 -90.0619 5.5705 -4.4318 5.2084

JOB |

Energies

Energy Value Units
SCF Done: -1063.02987494 Eh
Zero-point correction 0.163589 Eh
Thermal correction to Energy 0.177580 Eh
Thermal correction to Enthalpy 0.178524 Eh
Thermal correction to Gibbs Free Energy 0.122159 Eh
Sum of electronic and zero-point Energies -1062.866286 Eh
Sum of electronic and thermal Energies -1062.852295 Eh
Sum of electronic and thermal Enthalpies -1062.851351 Eh
Sum of electronic and thermal Free Energies -1062.907716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7885 2.2928 3.5294 5.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1247 -93.1815 -89.7140 5.0397 4.7963 -5.4079

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