GENERAL INFO

Title: 000194968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118785
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: -1063.05602426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7861 -1.3324 -2.6886 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2812 -94.0705 -91.4743 -14.5960 0.3997 -1.9621

JOB |

Energies

Energy Value Units
SCF Done: -1063.05600694 Eh
Zero-point correction 0.162500 Eh
Thermal correction to Energy 0.176867 Eh
Thermal correction to Enthalpy 0.177811 Eh
Thermal correction to Gibbs Free Energy 0.120954 Eh
Sum of electronic and zero-point Energies -1062.893507 Eh
Sum of electronic and thermal Energies -1062.879140 Eh
Sum of electronic and thermal Enthalpies -1062.878196 Eh
Sum of electronic and thermal Free Energies -1062.935053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 1.6456 2.5040 3.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2555 -94.7503 -90.8512 14.3542 -2.0608 -1.8397

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