GENERAL INFO

Title: 000028091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1406.83042058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9748 1.6543 3.1729 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9058 -140.8345 -133.8539 12.6893 9.7405 -12.0571

JOB |

Energies

Energy Value Units
SCF Done: -1406.83037322 Eh
Zero-point correction 0.248221 Eh
Thermal correction to Energy 0.269626 Eh
Thermal correction to Enthalpy 0.270570 Eh
Thermal correction to Gibbs Free Energy 0.196344 Eh
Sum of electronic and zero-point Energies -1406.582152 Eh
Sum of electronic and thermal Energies -1406.560748 Eh
Sum of electronic and thermal Enthalpies -1406.559804 Eh
Sum of electronic and thermal Free Energies -1406.634029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1614 -3.1770 0.2818 7.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6071 -141.4243 -131.1381 -13.1686 8.1478 10.3054

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