GENERAL INFO

Title: 000220688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133252
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: -1313.03889263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0083 -6.5509 1.0850 6.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3374 -133.3214 -146.0167 8.5289 -17.3678 -8.8083

JOB |

Energies

Energy Value Units
SCF Done: -1313.03883573 Eh
Zero-point correction 0.283489 Eh
Thermal correction to Energy 0.303793 Eh
Thermal correction to Enthalpy 0.304737 Eh
Thermal correction to Gibbs Free Energy 0.231311 Eh
Sum of electronic and zero-point Energies -1312.755346 Eh
Sum of electronic and thermal Energies -1312.735043 Eh
Sum of electronic and thermal Enthalpies -1312.734099 Eh
Sum of electronic and thermal Free Energies -1312.807525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0067 0.1673 6.6383 6.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1529 -149.3671 -137.1246 -15.2079 -0.3371 -0.3587

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