GENERAL INFO

Title: 000104480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1295.03640880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2968 -4.4182 -3.0441 6.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6899 -112.6785 -126.1475 -0.3190 16.9287 0.2350

JOB |

Energies

Energy Value Units
SCF Done: -1295.03629106 Eh
Zero-point correction 0.276841 Eh
Thermal correction to Energy 0.297713 Eh
Thermal correction to Enthalpy 0.298657 Eh
Thermal correction to Gibbs Free Energy 0.225430 Eh
Sum of electronic and zero-point Energies -1294.759450 Eh
Sum of electronic and thermal Energies -1294.738578 Eh
Sum of electronic and thermal Enthalpies -1294.737634 Eh
Sum of electronic and thermal Free Energies -1294.810861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6177 4.4926 2.3962 6.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3563 -112.4788 -124.6190 -0.0393 -17.5365 -0.7545

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