GENERAL INFO

Title: 000156505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1349.06346018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 -4.8520 -0.5880 5.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6146 -132.5815 -131.8906 15.6801 3.4752 0.6382

JOB |

Energies

Energy Value Units
SCF Done: -1349.06345315 Eh
Zero-point correction 0.258850 Eh
Thermal correction to Energy 0.279700 Eh
Thermal correction to Enthalpy 0.280645 Eh
Thermal correction to Gibbs Free Energy 0.203681 Eh
Sum of electronic and zero-point Energies -1348.804604 Eh
Sum of electronic and thermal Energies -1348.783753 Eh
Sum of electronic and thermal Enthalpies -1348.782809 Eh
Sum of electronic and thermal Free Energies -1348.859772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 4.8645 0.1598 5.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5767 -133.8790 -132.1206 -14.2244 -0.5397 -0.5593

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