GENERAL INFO

Title: 000280297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3S
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: -948.509162428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1482 0.1402 1.7026 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5396 -69.4920 -76.3472 -14.8338 6.5979 -0.6185

JOB |

Energies

Energy Value Units
SCF Done: -948.509170963 Eh
Zero-point correction 0.130410 Eh
Thermal correction to Energy 0.142139 Eh
Thermal correction to Enthalpy 0.143083 Eh
Thermal correction to Gibbs Free Energy 0.091719 Eh
Sum of electronic and zero-point Energies -948.378761 Eh
Sum of electronic and thermal Energies -948.367032 Eh
Sum of electronic and thermal Enthalpies -948.366088 Eh
Sum of electronic and thermal Free Energies -948.417452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1292 0.0201 1.7209 2.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5884 -70.2139 -76.3915 -16.1341 4.4011 0.0463

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