GENERAL INFO

Title: 000290216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO3S
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: -949.894824036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9586 1.5323 0.0004 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9830 -75.8575 -77.6228 14.5489 -0.0004 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -949.894842325 Eh
Zero-point correction 0.155010 Eh
Thermal correction to Energy 0.167631 Eh
Thermal correction to Enthalpy 0.168575 Eh
Thermal correction to Gibbs Free Energy 0.115390 Eh
Sum of electronic and zero-point Energies -949.739832 Eh
Sum of electronic and thermal Energies -949.727211 Eh
Sum of electronic and thermal Enthalpies -949.726267 Eh
Sum of electronic and thermal Free Energies -949.779452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 1.6272 -0.0004 2.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8579 -77.3613 -77.6231 -14.3234 -0.0002 -0.0035

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