GENERAL INFO

Title: 000002638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 O 7 S 2
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: -2105.07402800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3667 3.4022 1.7504 5.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8824 -160.1483 -177.2981 -29.5257 18.7374 -5.9408

JOB |

Energies

Energy Value Units
SCF Done: -2105.07397956 Eh
Zero-point correction 0.322670 Eh
Thermal correction to Energy 0.351142 Eh
Thermal correction to Enthalpy 0.352086 Eh
Thermal correction to Gibbs Free Energy 0.258602 Eh
Sum of electronic and zero-point Energies -2104.751309 Eh
Sum of electronic and thermal Energies -2104.722838 Eh
Sum of electronic and thermal Enthalpies -2104.721893 Eh
Sum of electronic and thermal Free Energies -2104.815378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3712 2.2571 -3.0841 5.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2357 -181.0768 -170.2717 0.8263 32.1572 -7.4656

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