GENERAL INFO

Title: 000268678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO3S
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: -951.070922019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7429 1.9868 -0.3319 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3615 -81.2779 -80.5504 2.1613 -5.8070 0.1042

JOB |

Energies

Energy Value Units
SCF Done: -951.070884655 Eh
Zero-point correction 0.176003 Eh
Thermal correction to Energy 0.190296 Eh
Thermal correction to Enthalpy 0.191241 Eh
Thermal correction to Gibbs Free Energy 0.130441 Eh
Sum of electronic and zero-point Energies -950.894882 Eh
Sum of electronic and thermal Energies -950.880588 Eh
Sum of electronic and thermal Enthalpies -950.879644 Eh
Sum of electronic and thermal Free Energies -950.940444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6827 0.1568 -2.0882 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4961 -80.5858 -81.5210 -4.5671 -2.7034 0.4332

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