GENERAL INFO

Title: 000115774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93736
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: -1148.25686110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1207 2.7239 0.1820 2.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6576 -117.0987 -118.9342 15.7002 -3.5240 0.5172

JOB |

Energies

Energy Value Units
SCF Done: -1148.25681376 Eh
Zero-point correction 0.326509 Eh
Thermal correction to Energy 0.345256 Eh
Thermal correction to Enthalpy 0.346200 Eh
Thermal correction to Gibbs Free Energy 0.275254 Eh
Sum of electronic and zero-point Energies -1147.930305 Eh
Sum of electronic and thermal Energies -1147.911558 Eh
Sum of electronic and thermal Enthalpies -1147.910614 Eh
Sum of electronic and thermal Free Energies -1147.981560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1858 2.7023 0.0253 2.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8919 -116.0363 -119.1009 15.3341 -4.0961 0.5220

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