GENERAL INFO

Title: 000149376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 4 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: -1273.92598067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3830 -7.4611 0.0348 9.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9416 -126.3669 -120.5753 -9.6733 14.5902 -3.0687

JOB |

Energies

Energy Value Units
SCF Done: -1273.92596630 Eh
Zero-point correction 0.268136 Eh
Thermal correction to Energy 0.287360 Eh
Thermal correction to Enthalpy 0.288305 Eh
Thermal correction to Gibbs Free Energy 0.216054 Eh
Sum of electronic and zero-point Energies -1273.657830 Eh
Sum of electronic and thermal Energies -1273.638606 Eh
Sum of electronic and thermal Enthalpies -1273.637662 Eh
Sum of electronic and thermal Free Energies -1273.709913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2249 7.5917 -0.1674 9.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8885 -125.9690 -119.9633 -8.9473 -14.8129 2.9340

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