GENERAL INFO

Title: 000150882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1951.76669353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5314 -7.3398 -2.1071 8.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7092 -193.8798 -174.5696 18.4014 11.1467 -3.7694

JOB |

Energies

Energy Value Units
SCF Done: -1951.76671588 Eh
Zero-point correction 0.371261 Eh
Thermal correction to Energy 0.402950 Eh
Thermal correction to Enthalpy 0.403894 Eh
Thermal correction to Gibbs Free Energy 0.305099 Eh
Sum of electronic and zero-point Energies -1951.395455 Eh
Sum of electronic and thermal Energies -1951.363766 Eh
Sum of electronic and thermal Enthalpies -1951.362821 Eh
Sum of electronic and thermal Free Energies -1951.461617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2508 7.6132 1.5027 8.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4371 -195.8471 -173.9356 -25.3026 -10.1139 -2.1184

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