GENERAL INFO

Title: 000137315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 1 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: -1128.34655967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7528 -0.9164 0.2057 1.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2280 -119.7753 -106.6251 6.0663 0.6655 -4.9204

JOB |

Energies

Energy Value Units
SCF Done: -1128.34650789 Eh
Zero-point correction 0.333721 Eh
Thermal correction to Energy 0.355014 Eh
Thermal correction to Enthalpy 0.355958 Eh
Thermal correction to Gibbs Free Energy 0.279105 Eh
Sum of electronic and zero-point Energies -1128.012787 Eh
Sum of electronic and thermal Energies -1127.991494 Eh
Sum of electronic and thermal Enthalpies -1127.990550 Eh
Sum of electronic and thermal Free Energies -1128.067403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6512 -0.7518 0.6774 1.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4116 -106.7830 -120.8933 -2.0720 2.9236 5.5249

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