GENERAL INFO

Title: 000048964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29999
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: -1148.26719156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5416 2.9061 1.1980 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6423 -115.0165 -118.7014 -7.5296 -3.6426 -0.6850

JOB |

Energies

Energy Value Units
SCF Done: -1148.26716724 Eh
Zero-point correction 0.323361 Eh
Thermal correction to Energy 0.344006 Eh
Thermal correction to Enthalpy 0.344950 Eh
Thermal correction to Gibbs Free Energy 0.270542 Eh
Sum of electronic and zero-point Energies -1147.943807 Eh
Sum of electronic and thermal Energies -1147.923161 Eh
Sum of electronic and thermal Enthalpies -1147.922217 Eh
Sum of electronic and thermal Free Energies -1147.996626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4043 3.1112 -0.7786 3.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1288 -115.9289 -118.3319 8.2037 -2.7559 0.9718

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