GENERAL INFO

Title: 000093870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 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: -1748.71894802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1623 -1.9795 1.7571 2.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2036 -164.3810 -171.5691 19.8261 -15.2383 6.1639

JOB |

Energies

Energy Value Units
SCF Done: -1748.71892615 Eh
Zero-point correction 0.391147 Eh
Thermal correction to Energy 0.422006 Eh
Thermal correction to Enthalpy 0.422950 Eh
Thermal correction to Gibbs Free Energy 0.321947 Eh
Sum of electronic and zero-point Energies -1748.327779 Eh
Sum of electronic and thermal Energies -1748.296921 Eh
Sum of electronic and thermal Enthalpies -1748.295976 Eh
Sum of electronic and thermal Free Energies -1748.396979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8136 -1.6198 1.5616 2.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5553 -189.2120 -168.5904 35.4933 -5.4026 7.9225

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