GENERAL INFO

Title: 000266802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165627
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: -1141.41533475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9366 3.4158 1.4850 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3926 -116.2233 -99.7255 9.7121 -1.8598 -6.4598

JOB |

Energies

Energy Value Units
SCF Done: -1141.41537867 Eh
Zero-point correction 0.217689 Eh
Thermal correction to Energy 0.234276 Eh
Thermal correction to Enthalpy 0.235220 Eh
Thermal correction to Gibbs Free Energy 0.170422 Eh
Sum of electronic and zero-point Energies -1141.197690 Eh
Sum of electronic and thermal Energies -1141.181103 Eh
Sum of electronic and thermal Enthalpies -1141.180159 Eh
Sum of electronic and thermal Free Energies -1141.244957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2275 -2.7511 -2.2558 4.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2250 -113.1084 -104.2894 -7.1267 0.6026 -10.0368

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