GENERAL INFO

Title: 000115236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93903
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: -1373.54449049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6262 -2.3517 -2.3964 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8485 -124.5229 -128.5539 6.1849 4.7682 -4.0468

JOB |

Energies

Energy Value Units
SCF Done: -1373.54447981 Eh
Zero-point correction 0.332496 Eh
Thermal correction to Energy 0.356895 Eh
Thermal correction to Enthalpy 0.357839 Eh
Thermal correction to Gibbs Free Energy 0.276880 Eh
Sum of electronic and zero-point Energies -1373.211984 Eh
Sum of electronic and thermal Energies -1373.187585 Eh
Sum of electronic and thermal Enthalpies -1373.186641 Eh
Sum of electronic and thermal Free Energies -1373.267600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3819 2.8575 -2.1945 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1099 -128.2233 -128.1887 12.3387 -0.8844 1.7977

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