GENERAL INFO

Title: 000145566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -1025.00417330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2897 4.7788 3.2459 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9507 -93.5692 -83.7836 -7.8992 5.7686 0.2277

JOB |

Energies

Energy Value Units
SCF Done: -1025.00416462 Eh
Zero-point correction 0.157179 Eh
Thermal correction to Energy 0.172552 Eh
Thermal correction to Enthalpy 0.173496 Eh
Thermal correction to Gibbs Free Energy 0.110153 Eh
Sum of electronic and zero-point Energies -1024.846986 Eh
Sum of electronic and thermal Energies -1024.831612 Eh
Sum of electronic and thermal Enthalpies -1024.830668 Eh
Sum of electronic and thermal Free Energies -1024.894011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5240 -5.4726 -2.1935 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5987 -82.9504 -83.6411 11.5733 -8.2225 -0.6288

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