GENERAL INFO

Title: 000050945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 5 S 1
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: -1216.53952763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3326 -3.1310 3.4374 5.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3335 -110.9570 -111.7451 9.1540 -12.6745 -3.4242

JOB |

Energies

Energy Value Units
SCF Done: -1216.53951396 Eh
Zero-point correction 0.221699 Eh
Thermal correction to Energy 0.240349 Eh
Thermal correction to Enthalpy 0.241293 Eh
Thermal correction to Gibbs Free Energy 0.174715 Eh
Sum of electronic and zero-point Energies -1216.317815 Eh
Sum of electronic and thermal Energies -1216.299165 Eh
Sum of electronic and thermal Enthalpies -1216.298221 Eh
Sum of electronic and thermal Free Energies -1216.364799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2751 3.1321 3.4912 5.7206

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1036 -110.9969 -113.4846 9.2094 12.1433 2.6627

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