GENERAL INFO

Title: 000178799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104353
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: -1073.16088278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 0.7635 -1.2263 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7888 -99.2140 -116.7642 -6.1435 -6.5038 -4.0511

JOB |

Energies

Energy Value Units
SCF Done: -1073.16088841 Eh
Zero-point correction 0.321650 Eh
Thermal correction to Energy 0.340839 Eh
Thermal correction to Enthalpy 0.341784 Eh
Thermal correction to Gibbs Free Energy 0.268312 Eh
Sum of electronic and zero-point Energies -1072.839238 Eh
Sum of electronic and thermal Energies -1072.820049 Eh
Sum of electronic and thermal Enthalpies -1072.819105 Eh
Sum of electronic and thermal Free Energies -1072.892576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 -0.7909 -1.2591 1.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2415 -98.9354 -117.3330 -6.1160 6.0162 4.0158

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