GENERAL INFO

Title: 000188876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117471
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: -1073.14889174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 -0.7667 0.2970 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5542 -106.1999 -109.8073 4.6190 0.0132 -4.8728

JOB |

Energies

Energy Value Units
SCF Done: -1073.14896172 Eh
Zero-point correction 0.319946 Eh
Thermal correction to Energy 0.338831 Eh
Thermal correction to Enthalpy 0.339775 Eh
Thermal correction to Gibbs Free Energy 0.271926 Eh
Sum of electronic and zero-point Energies -1072.829015 Eh
Sum of electronic and thermal Energies -1072.810131 Eh
Sum of electronic and thermal Enthalpies -1072.809186 Eh
Sum of electronic and thermal Free Energies -1072.877036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1081 0.6597 -0.3727 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1671 -107.1193 -109.2874 -4.8490 0.2855 -5.0299

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