GENERAL INFO

Title: 000277874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S
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: -1312.96322604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8887 3.9991 -3.0892 6.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8525 -126.9980 -133.0499 -28.4296 0.2579 11.2051

JOB |

Energies

Energy Value Units
SCF Done: -1312.96325073 Eh
Zero-point correction 0.278957 Eh
Thermal correction to Energy 0.300494 Eh
Thermal correction to Enthalpy 0.301439 Eh
Thermal correction to Gibbs Free Energy 0.223909 Eh
Sum of electronic and zero-point Energies -1312.684294 Eh
Sum of electronic and thermal Energies -1312.662756 Eh
Sum of electronic and thermal Enthalpies -1312.661812 Eh
Sum of electronic and thermal Free Energies -1312.739341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7188 3.8939 -3.4154 6.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8208 -127.1413 -135.1855 -26.4006 2.1131 10.5800

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