GENERAL INFO

Title: 000185222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111264
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: -1073.15336259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7087 1.4235 0.2286 2.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5932 -93.9869 -109.4764 -0.2490 3.4480 4.2453

JOB |

Energies

Energy Value Units
SCF Done: -1073.15332126 Eh
Zero-point correction 0.320477 Eh
Thermal correction to Energy 0.339731 Eh
Thermal correction to Enthalpy 0.340675 Eh
Thermal correction to Gibbs Free Energy 0.269433 Eh
Sum of electronic and zero-point Energies -1072.832844 Eh
Sum of electronic and thermal Energies -1072.813591 Eh
Sum of electronic and thermal Enthalpies -1072.812647 Eh
Sum of electronic and thermal Free Energies -1072.883888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0460 0.8994 -0.0603 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5698 -95.5986 -110.2914 -7.8822 3.8653 -1.3407

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