GENERAL INFO

Title: 000153005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98454
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: -1064.07605461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5405 -3.2411 -2.4441 11.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0251 -93.6908 -91.1756 -7.7814 -4.4608 -7.6786

JOB |

Energies

Energy Value Units
SCF Done: -1064.07605610 Eh
Zero-point correction 0.182727 Eh
Thermal correction to Energy 0.198857 Eh
Thermal correction to Enthalpy 0.199801 Eh
Thermal correction to Gibbs Free Energy 0.136575 Eh
Sum of electronic and zero-point Energies -1063.893329 Eh
Sum of electronic and thermal Energies -1063.877200 Eh
Sum of electronic and thermal Enthalpies -1063.876255 Eh
Sum of electronic and thermal Free Energies -1063.939481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7807 -3.1314 -1.2429 11.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7479 -97.0646 -85.7519 5.8909 3.4187 -3.6790

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