GENERAL INFO

Title: 000110156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 2 O 2 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1202.67422282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0030 1.1355 2.4379 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8670 -79.5081 -116.7193 -11.4950 -2.9750 7.3323

JOB |

Energies

Energy Value Units
SCF Done: -1202.67413863 Eh
Zero-point correction 0.327142 Eh
Thermal correction to Energy 0.349512 Eh
Thermal correction to Enthalpy 0.350456 Eh
Thermal correction to Gibbs Free Energy 0.272692 Eh
Sum of electronic and zero-point Energies -1202.346996 Eh
Sum of electronic and thermal Energies -1202.324627 Eh
Sum of electronic and thermal Enthalpies -1202.323683 Eh
Sum of electronic and thermal Free Energies -1202.401446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1795 2.0352 0.4912 3.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5334 -77.8729 -119.0130 -11.1208 -1.8912 -0.3553

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