GENERAL INFO

Title: 000161996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -1102.30849074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 0.2862 -0.9918 2.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8046 -96.6778 -91.1757 -11.5675 1.8742 -6.5046

JOB |

Energies

Energy Value Units
SCF Done: -1102.30848552 Eh
Zero-point correction 0.191958 Eh
Thermal correction to Energy 0.207817 Eh
Thermal correction to Enthalpy 0.208761 Eh
Thermal correction to Gibbs Free Energy 0.147756 Eh
Sum of electronic and zero-point Energies -1102.116527 Eh
Sum of electronic and thermal Energies -1102.100669 Eh
Sum of electronic and thermal Enthalpies -1102.099724 Eh
Sum of electronic and thermal Free Energies -1102.160729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1065 -0.7599 0.6830 2.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3954 -93.4067 -96.3216 9.8512 -0.0553 -7.4075

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