GENERAL INFO

Title: 000107556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 4 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: -1353.87442692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 5.4648 0.7693 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6769 -142.0019 -141.2456 -4.7736 -3.6736 -2.3974

JOB |

Energies

Energy Value Units
SCF Done: -1353.87437763 Eh
Zero-point correction 0.348475 Eh
Thermal correction to Energy 0.371912 Eh
Thermal correction to Enthalpy 0.372857 Eh
Thermal correction to Gibbs Free Energy 0.292579 Eh
Sum of electronic and zero-point Energies -1353.525903 Eh
Sum of electronic and thermal Energies -1353.502465 Eh
Sum of electronic and thermal Enthalpies -1353.501521 Eh
Sum of electronic and thermal Free Energies -1353.581798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2877 5.3409 1.2984 5.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8778 -144.8043 -140.1262 5.0234 -2.4405 0.3039

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