GENERAL INFO

Title: 000200543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.19715476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1852 -0.2515 1.3918 3.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6610 -110.9748 -110.8513 -2.6438 -2.8554 0.9963

JOB |

Energies

Energy Value Units
SCF Done: -1148.19712335 Eh
Zero-point correction 0.324690 Eh
Thermal correction to Energy 0.343437 Eh
Thermal correction to Enthalpy 0.344381 Eh
Thermal correction to Gibbs Free Energy 0.276014 Eh
Sum of electronic and zero-point Energies -1147.872434 Eh
Sum of electronic and thermal Energies -1147.853687 Eh
Sum of electronic and thermal Enthalpies -1147.852743 Eh
Sum of electronic and thermal Free Energies -1147.921110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1528 -0.3971 1.4299 3.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6477 -111.1763 -110.5990 -3.0842 -2.8523 0.7455

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