GENERAL INFO

Title: 000265494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S
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: -1315.16405596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3958 -5.3956 0.4335 6.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7306 -163.0062 -128.8918 13.9488 -2.5963 -3.9145

JOB |

Energies

Energy Value Units
SCF Done: -1315.16399895 Eh
Zero-point correction 0.308166 Eh
Thermal correction to Energy 0.331193 Eh
Thermal correction to Enthalpy 0.332137 Eh
Thermal correction to Gibbs Free Energy 0.254912 Eh
Sum of electronic and zero-point Energies -1314.855833 Eh
Sum of electronic and thermal Energies -1314.832806 Eh
Sum of electronic and thermal Enthalpies -1314.831862 Eh
Sum of electronic and thermal Free Energies -1314.909087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 6.6463 0.8755 6.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0511 -165.1120 -129.3613 -3.2189 3.3076 1.3084

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