GENERAL INFO

Title: 000139326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1354.98666080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2532 5.9420 1.2333 8.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7837 -108.7650 -115.9320 0.5954 7.9265 8.6950

JOB |

Energies

Energy Value Units
SCF Done: -1354.98656374 Eh
Zero-point correction 0.356084 Eh
Thermal correction to Energy 0.378346 Eh
Thermal correction to Enthalpy 0.379290 Eh
Thermal correction to Gibbs Free Energy 0.301829 Eh
Sum of electronic and zero-point Energies -1354.630480 Eh
Sum of electronic and thermal Energies -1354.608218 Eh
Sum of electronic and thermal Enthalpies -1354.607274 Eh
Sum of electronic and thermal Free Energies -1354.684735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2815 -6.1171 -0.4830 7.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0018 -108.9582 -117.6744 -3.0036 -8.9703 6.5299

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