GENERAL INFO

Title: 000148462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80214
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: -1116.85443317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1334 -1.4574 -2.3502 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7578 -92.1975 -98.1429 -6.1502 -14.2705 -1.8050

JOB |

Energies

Energy Value Units
SCF Done: -1116.85444094 Eh
Zero-point correction 0.154994 Eh
Thermal correction to Energy 0.169523 Eh
Thermal correction to Enthalpy 0.170467 Eh
Thermal correction to Gibbs Free Energy 0.111276 Eh
Sum of electronic and zero-point Energies -1116.699447 Eh
Sum of electronic and thermal Energies -1116.684918 Eh
Sum of electronic and thermal Enthalpies -1116.683974 Eh
Sum of electronic and thermal Free Energies -1116.743164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1844 -0.0912 2.7051 4.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3201 -91.9099 -98.6844 0.3379 -15.4149 0.0417

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