GENERAL INFO

Title: 000277896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2S
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: -1277.07393067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2774 -4.7410 -2.5368 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6802 -135.3106 -123.2578 -15.7360 -16.9527 2.1329

JOB |

Energies

Energy Value Units
SCF Done: -1277.07393225 Eh
Zero-point correction 0.303437 Eh
Thermal correction to Energy 0.324111 Eh
Thermal correction to Enthalpy 0.325055 Eh
Thermal correction to Gibbs Free Energy 0.248829 Eh
Sum of electronic and zero-point Energies -1276.770496 Eh
Sum of electronic and thermal Energies -1276.749822 Eh
Sum of electronic and thermal Enthalpies -1276.748877 Eh
Sum of electronic and thermal Free Energies -1276.825103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0973 -5.2320 -1.7776 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5647 -135.0447 -132.4348 18.1342 -0.0622 -5.3428

Report data Creative Commons License
This HTML file Creative Commons License