GENERAL INFO

Title: 000284484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4S
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: -1141.33077094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0213 -4.5009 -0.9143 6.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7211 -100.0638 -114.6443 -8.8300 6.2316 -4.0302

JOB |

Energies

Energy Value Units
SCF Done: -1141.33072165 Eh
Zero-point correction 0.216431 Eh
Thermal correction to Energy 0.234117 Eh
Thermal correction to Enthalpy 0.235062 Eh
Thermal correction to Gibbs Free Energy 0.167203 Eh
Sum of electronic and zero-point Energies -1141.114291 Eh
Sum of electronic and thermal Energies -1141.096604 Eh
Sum of electronic and thermal Enthalpies -1141.095660 Eh
Sum of electronic and thermal Free Energies -1141.163519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3058 -1.1158 -5.1500 6.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8525 -111.7159 -107.4687 -7.7397 -5.0388 5.9474

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