GENERAL INFO

Title: 000250571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2S
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: -1316.37430299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8213 -3.0784 2.2304 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6733 -137.6202 -145.1152 9.9229 -1.9263 9.9750

JOB |

Energies

Energy Value Units
SCF Done: -1316.37434255 Eh
Zero-point correction 0.335133 Eh
Thermal correction to Energy 0.356823 Eh
Thermal correction to Enthalpy 0.357767 Eh
Thermal correction to Gibbs Free Energy 0.281191 Eh
Sum of electronic and zero-point Energies -1316.039209 Eh
Sum of electronic and thermal Energies -1316.017519 Eh
Sum of electronic and thermal Enthalpies -1316.016575 Eh
Sum of electronic and thermal Free Energies -1316.093152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9422 3.0557 -2.1017 4.7340

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8225 -136.8744 -144.4505 -11.2848 2.2754 9.9678

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