GENERAL INFO

Title: 000050491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 7 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: -1523.86074182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0231 -1.9331 0.4689 4.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2789 -146.4357 -161.2616 -11.8275 2.7171 11.4218

JOB |

Energies

Energy Value Units
SCF Done: -1523.86059656 Eh
Zero-point correction 0.338884 Eh
Thermal correction to Energy 0.364117 Eh
Thermal correction to Enthalpy 0.365061 Eh
Thermal correction to Gibbs Free Energy 0.283162 Eh
Sum of electronic and zero-point Energies -1523.521712 Eh
Sum of electronic and thermal Energies -1523.496480 Eh
Sum of electronic and thermal Enthalpies -1523.495535 Eh
Sum of electronic and thermal Free Energies -1523.577435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0224 -1.9222 -0.5166 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1487 -158.8744 -148.3927 -11.1262 -3.5877 12.3241

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