GENERAL INFO

Title: 000286226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178661
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: -1313.03685581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7200 -4.8672 1.2713 5.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0796 -133.1180 -122.5242 -18.6126 -8.0569 -2.2813

JOB |

Energies

Energy Value Units
SCF Done: -1313.03678386 Eh
Zero-point correction 0.281220 Eh
Thermal correction to Energy 0.302224 Eh
Thermal correction to Enthalpy 0.303168 Eh
Thermal correction to Gibbs Free Energy 0.229639 Eh
Sum of electronic and zero-point Energies -1312.755564 Eh
Sum of electronic and thermal Energies -1312.734560 Eh
Sum of electronic and thermal Enthalpies -1312.733616 Eh
Sum of electronic and thermal Free Energies -1312.807145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5937 4.5451 2.2499 5.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7630 -132.8788 -121.9887 -18.9023 4.5969 -0.7965

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