GENERAL INFO

Title: 000209044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1064.05792250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4965 4.9393 1.9697 5.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9260 -86.8358 -96.6926 13.8291 10.4294 -3.0465

JOB |

Energies

Energy Value Units
SCF Done: -1064.05792655 Eh
Zero-point correction 0.184121 Eh
Thermal correction to Energy 0.199568 Eh
Thermal correction to Enthalpy 0.200513 Eh
Thermal correction to Gibbs Free Energy 0.141784 Eh
Sum of electronic and zero-point Energies -1063.873806 Eh
Sum of electronic and thermal Energies -1063.858358 Eh
Sum of electronic and thermal Enthalpies -1063.857414 Eh
Sum of electronic and thermal Free Energies -1063.916142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 4.9728 -1.8504 5.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9077 -83.5283 -97.9455 -13.7613 8.6427 3.7493

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