GENERAL INFO

Title: 000185276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -1073.15087056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0000 0.9489 1.4698 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5789 -103.4696 -111.0891 2.4951 3.7053 3.5670

JOB |

Energies

Energy Value Units
SCF Done: -1073.15081223 Eh
Zero-point correction 0.320547 Eh
Thermal correction to Energy 0.339816 Eh
Thermal correction to Enthalpy 0.340760 Eh
Thermal correction to Gibbs Free Energy 0.270597 Eh
Sum of electronic and zero-point Energies -1072.830265 Eh
Sum of electronic and thermal Energies -1072.810996 Eh
Sum of electronic and thermal Enthalpies -1072.810052 Eh
Sum of electronic and thermal Free Energies -1072.880215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0746 0.7852 1.5127 2.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3436 -104.5268 -110.7909 2.4287 4.0604 4.2926

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