GENERAL INFO

Title: 000052939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 5 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: -1373.55567157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1080 2.2402 -2.6224 4.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3887 -146.3983 -135.4523 -20.2119 8.9281 -2.6691

JOB |

Energies

Energy Value Units
SCF Done: -1373.55570207 Eh
Zero-point correction 0.333140 Eh
Thermal correction to Energy 0.357218 Eh
Thermal correction to Enthalpy 0.358162 Eh
Thermal correction to Gibbs Free Energy 0.278335 Eh
Sum of electronic and zero-point Energies -1373.222562 Eh
Sum of electronic and thermal Energies -1373.198484 Eh
Sum of electronic and thermal Enthalpies -1373.197540 Eh
Sum of electronic and thermal Free Energies -1373.277367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9560 -1.4897 3.2553 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7187 -147.0684 -138.1532 17.2026 -12.6531 1.7877

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