GENERAL INFO

Title: 000229350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141658
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: -1141.40966437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3014 -3.5115 -3.2621 4.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1193 -108.3410 -102.1922 14.3994 0.7752 0.8628

JOB |

Energies

Energy Value Units
SCF Done: -1141.40964124 Eh
Zero-point correction 0.217599 Eh
Thermal correction to Energy 0.234900 Eh
Thermal correction to Enthalpy 0.235844 Eh
Thermal correction to Gibbs Free Energy 0.171286 Eh
Sum of electronic and zero-point Energies -1141.192042 Eh
Sum of electronic and thermal Energies -1141.174742 Eh
Sum of electronic and thermal Enthalpies -1141.173797 Eh
Sum of electronic and thermal Free Energies -1141.238356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7392 0.3825 -4.8965 4.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3293 -104.6186 -106.7706 10.8068 -8.1138 3.2201

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