GENERAL INFO

Title: 000128416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -1116.85631927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 11.9202 0.2571 11.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2424 -91.2394 -110.0354 -0.0076 -0.0046 -7.4983

JOB |

Energies

Energy Value Units
SCF Done: -1116.85634835 Eh
Zero-point correction 0.150521 Eh
Thermal correction to Energy 0.168559 Eh
Thermal correction to Enthalpy 0.169503 Eh
Thermal correction to Gibbs Free Energy 0.101086 Eh
Sum of electronic and zero-point Energies -1116.705827 Eh
Sum of electronic and thermal Energies -1116.687789 Eh
Sum of electronic and thermal Enthalpies -1116.686845 Eh
Sum of electronic and thermal Free Energies -1116.755263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0167 -11.8495 -1.3209 11.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2419 -99.3056 -107.7328 0.0462 0.0305 9.4126

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