GENERAL INFO

Title: 000192208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114700
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: -1102.32513307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5688 0.1923 -0.6571 4.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0981 -91.0371 -94.1844 -2.8371 -0.7196 -2.9369

JOB |

Energies

Energy Value Units
SCF Done: -1102.32515811 Eh
Zero-point correction 0.192964 Eh
Thermal correction to Energy 0.208510 Eh
Thermal correction to Enthalpy 0.209455 Eh
Thermal correction to Gibbs Free Energy 0.148746 Eh
Sum of electronic and zero-point Energies -1102.132194 Eh
Sum of electronic and thermal Energies -1102.116648 Eh
Sum of electronic and thermal Enthalpies -1102.115704 Eh
Sum of electronic and thermal Free Energies -1102.176412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5622 -0.4973 0.5242 4.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5220 -89.6083 -95.8208 2.9259 1.6614 -0.9095

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