GENERAL INFO

Title: 000296627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189620
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: -953.183444739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3324 -4.5865 -0.7639 6.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4857 -84.1460 -85.2395 2.9034 0.1991 3.9889

JOB |

Energies

Energy Value Units
SCF Done: -953.183457074 Eh
Zero-point correction 0.203979 Eh
Thermal correction to Energy 0.219325 Eh
Thermal correction to Enthalpy 0.220269 Eh
Thermal correction to Gibbs Free Energy 0.157828 Eh
Sum of electronic and zero-point Energies -952.979478 Eh
Sum of electronic and thermal Energies -952.964132 Eh
Sum of electronic and thermal Enthalpies -952.963188 Eh
Sum of electronic and thermal Free Energies -953.025629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2445 4.7034 0.5020 6.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3027 -82.4620 -86.8137 3.3542 1.0324 -3.3507

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