GENERAL INFO

Title: 000211977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3S
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: -1028.28102250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 -4.4036 0.7858 5.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0844 -106.6887 -89.1480 8.1263 -6.5522 1.0612

JOB |

Energies

Energy Value Units
SCF Done: -1028.28101769 Eh
Zero-point correction 0.207558 Eh
Thermal correction to Energy 0.223735 Eh
Thermal correction to Enthalpy 0.224680 Eh
Thermal correction to Gibbs Free Energy 0.162928 Eh
Sum of electronic and zero-point Energies -1028.073459 Eh
Sum of electronic and thermal Energies -1028.057282 Eh
Sum of electronic and thermal Enthalpies -1028.056338 Eh
Sum of electronic and thermal Free Energies -1028.118089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5033 4.4237 0.8460 5.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2094 -107.2193 -89.1060 6.2950 6.1113 -1.0945

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