GENERAL INFO

Title: 000252847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3S
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: -1027.16200473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7067 -2.8153 -2.0530 6.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6807 -102.2492 -90.4476 -7.9008 0.6739 3.9514

JOB |

Energies

Energy Value Units
SCF Done: -1027.16198462 Eh
Zero-point correction 0.187761 Eh
Thermal correction to Energy 0.202684 Eh
Thermal correction to Enthalpy 0.203628 Eh
Thermal correction to Gibbs Free Energy 0.143352 Eh
Sum of electronic and zero-point Energies -1026.974224 Eh
Sum of electronic and thermal Energies -1026.959301 Eh
Sum of electronic and thermal Enthalpies -1026.958357 Eh
Sum of electronic and thermal Free Energies -1027.018632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7184 -2.6964 -2.1769 6.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2432 -104.1474 -89.7677 -6.9487 -0.9904 0.9716

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