GENERAL INFO

Title: 000217959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3S
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: -1352.45360955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4252 1.6239 1.6767 2.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0334 -135.3142 -138.4825 3.2592 -7.2561 -5.4397

JOB |

Energies

Energy Value Units
SCF Done: -1352.45366500 Eh
Zero-point correction 0.313444 Eh
Thermal correction to Energy 0.332732 Eh
Thermal correction to Enthalpy 0.333676 Eh
Thermal correction to Gibbs Free Energy 0.262532 Eh
Sum of electronic and zero-point Energies -1352.140221 Eh
Sum of electronic and thermal Energies -1352.120933 Eh
Sum of electronic and thermal Enthalpies -1352.119989 Eh
Sum of electronic and thermal Free Energies -1352.191133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3210 -1.2053 1.5596 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3983 -134.1991 -137.2075 -6.1666 9.6745 0.8243

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