GENERAL INFO

Title: 000280394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176665
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: -1277.08672154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0657 -3.8327 -3.9978 5.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0991 -125.7804 -133.7865 -18.6422 -5.0514 -12.7946

JOB |

Energies

Energy Value Units
SCF Done: -1277.08669607 Eh
Zero-point correction 0.303365 Eh
Thermal correction to Energy 0.325034 Eh
Thermal correction to Enthalpy 0.325978 Eh
Thermal correction to Gibbs Free Energy 0.248500 Eh
Sum of electronic and zero-point Energies -1276.783331 Eh
Sum of electronic and thermal Energies -1276.761662 Eh
Sum of electronic and thermal Enthalpies -1276.760718 Eh
Sum of electronic and thermal Free Energies -1276.838196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6021 3.1500 4.6395 5.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5744 -125.1482 -138.3449 15.3425 6.1808 -11.3304

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