GENERAL INFO

Title: 000113022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1310.83954888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5882 1.1466 1.6541 10.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0208 -125.5466 -128.9449 -2.6978 11.6345 -0.1742

JOB |

Energies

Energy Value Units
SCF Done: -1310.83951458 Eh
Zero-point correction 0.249160 Eh
Thermal correction to Energy 0.269863 Eh
Thermal correction to Enthalpy 0.270807 Eh
Thermal correction to Gibbs Free Energy 0.198707 Eh
Sum of electronic and zero-point Energies -1310.590354 Eh
Sum of electronic and thermal Energies -1310.569652 Eh
Sum of electronic and thermal Enthalpies -1310.568708 Eh
Sum of electronic and thermal Free Energies -1310.640807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5989 1.3286 1.4317 10.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8400 -125.4317 -128.6521 -2.4504 11.5204 -0.4456

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