GENERAL INFO

Title: 000235679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO2S
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: -953.057602317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6531 -0.4673 -4.0131 5.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6835 -84.9953 -89.1675 -2.3737 -12.5224 -0.7252

JOB |

Energies

Energy Value Units
SCF Done: -953.057610360 Eh
Zero-point correction 0.203138 Eh
Thermal correction to Energy 0.217342 Eh
Thermal correction to Enthalpy 0.218286 Eh
Thermal correction to Gibbs Free Energy 0.162138 Eh
Sum of electronic and zero-point Energies -952.854472 Eh
Sum of electronic and thermal Energies -952.840268 Eh
Sum of electronic and thermal Enthalpies -952.839324 Eh
Sum of electronic and thermal Free Energies -952.895472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4935 0.1697 4.1756 5.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6079 -84.7857 -90.5423 2.1848 11.4657 -0.1751

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