GENERAL INFO

Title: 000065536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 O 8 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: -1784.65850312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7256 -2.9234 0.4363 4.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2354 -167.6861 -175.7323 0.4130 30.6988 3.7357

JOB |

Energies

Energy Value Units
SCF Done: -1784.65849140 Eh
Zero-point correction 0.369383 Eh
Thermal correction to Energy 0.397908 Eh
Thermal correction to Enthalpy 0.398852 Eh
Thermal correction to Gibbs Free Energy 0.305857 Eh
Sum of electronic and zero-point Energies -1784.289108 Eh
Sum of electronic and thermal Energies -1784.260583 Eh
Sum of electronic and thermal Enthalpies -1784.259639 Eh
Sum of electronic and thermal Free Energies -1784.352634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8190 -2.8350 0.0000 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8095 -169.3994 -175.9625 -5.2613 30.4797 4.1896

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