GENERAL INFO

Title: 000153950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -1526.16213126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6953 -4.4389 -3.8722 6.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9878 -145.3569 -153.4261 7.9976 16.8196 -2.1740

JOB |

Energies

Energy Value Units
SCF Done: -1526.16218572 Eh
Zero-point correction 0.372786 Eh
Thermal correction to Energy 0.398928 Eh
Thermal correction to Enthalpy 0.399872 Eh
Thermal correction to Gibbs Free Energy 0.313459 Eh
Sum of electronic and zero-point Energies -1525.789400 Eh
Sum of electronic and thermal Energies -1525.763258 Eh
Sum of electronic and thermal Enthalpies -1525.762314 Eh
Sum of electronic and thermal Free Energies -1525.848727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6498 0.7373 5.8571 6.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3681 -146.0678 -152.8163 3.3307 -18.8578 2.8372

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