GENERAL INFO

Title: 000003860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 6 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: -1560.68621288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 0.8998 -0.9125 2.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9294 -152.0440 -146.4107 19.7133 19.6881 3.9206

JOB |

Energies

Energy Value Units
SCF Done: -1560.68610316 Eh
Zero-point correction 0.391966 Eh
Thermal correction to Energy 0.420832 Eh
Thermal correction to Enthalpy 0.421777 Eh
Thermal correction to Gibbs Free Energy 0.324577 Eh
Sum of electronic and zero-point Energies -1560.294137 Eh
Sum of electronic and thermal Energies -1560.265271 Eh
Sum of electronic and thermal Enthalpies -1560.264327 Eh
Sum of electronic and thermal Free Energies -1560.361526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3797 1.0353 0.8002 2.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0721 -153.7592 -146.2621 -18.2615 21.3890 -2.8971

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