GENERAL INFO

Title: 000007126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3056
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: -1064.10383678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7074 -3.7880 -3.8817 8.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2380 -84.1290 -98.6685 3.8727 -12.2548 0.2599

JOB |

Energies

Energy Value Units
SCF Done: -1064.10381710 Eh
Zero-point correction 0.184120 Eh
Thermal correction to Energy 0.199976 Eh
Thermal correction to Enthalpy 0.200921 Eh
Thermal correction to Gibbs Free Energy 0.138313 Eh
Sum of electronic and zero-point Energies -1063.919697 Eh
Sum of electronic and thermal Energies -1063.903841 Eh
Sum of electronic and thermal Enthalpies -1063.902896 Eh
Sum of electronic and thermal Free Energies -1063.965504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8965 -2.2581 -2.6361 8.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5529 -84.6315 -97.9532 1.8685 -10.4022 0.3515

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