GENERAL INFO

Title: 000170580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 9 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: -1899.02398217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5644 -0.6736 -4.6452 5.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6801 -184.3390 -183.8040 -27.5789 8.2269 4.9878

JOB |

Energies

Energy Value Units
SCF Done: -1899.02389087 Eh
Zero-point correction 0.399268 Eh
Thermal correction to Energy 0.430834 Eh
Thermal correction to Enthalpy 0.431778 Eh
Thermal correction to Gibbs Free Energy 0.332168 Eh
Sum of electronic and zero-point Energies -1898.624623 Eh
Sum of electronic and thermal Energies -1898.593057 Eh
Sum of electronic and thermal Enthalpies -1898.592113 Eh
Sum of electronic and thermal Free Energies -1898.691723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4737 -4.4881 1.5311 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5082 -186.3933 -181.1155 12.9076 26.4654 -3.8439

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