GENERAL INFO

Title: 000223181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2S
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: -1239.08473489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0636 -8.8049 -2.3787 9.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1992 -137.9153 -119.0444 25.0565 2.5888 -6.1513

JOB |

Energies

Energy Value Units
SCF Done: -1239.08471180 Eh
Zero-point correction 0.301456 Eh
Thermal correction to Energy 0.322071 Eh
Thermal correction to Enthalpy 0.323015 Eh
Thermal correction to Gibbs Free Energy 0.250428 Eh
Sum of electronic and zero-point Energies -1238.783256 Eh
Sum of electronic and thermal Energies -1238.762641 Eh
Sum of electronic and thermal Enthalpies -1238.761697 Eh
Sum of electronic and thermal Free Energies -1238.834284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2085 8.7638 -2.3396 9.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2825 -136.2205 -118.8577 26.2160 -2.3486 5.7378

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