GENERAL INFO

Title: 000180665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106613
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: -1073.16315585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1502 2.3067 -0.1007 2.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3425 -103.2030 -114.1316 -3.7046 0.8401 0.8106

JOB |

Energies

Energy Value Units
SCF Done: -1073.16306688 Eh
Zero-point correction 0.320363 Eh
Thermal correction to Energy 0.339456 Eh
Thermal correction to Enthalpy 0.340400 Eh
Thermal correction to Gibbs Free Energy 0.270739 Eh
Sum of electronic and zero-point Energies -1072.842704 Eh
Sum of electronic and thermal Energies -1072.823611 Eh
Sum of electronic and thermal Enthalpies -1072.822667 Eh
Sum of electronic and thermal Free Energies -1072.892327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 2.2874 0.3515 2.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7737 -103.0417 -114.2433 4.4207 0.1317 0.2773

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