GENERAL INFO

Title: 000107627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 6 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: -1780.41080047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9018 -0.7574 3.6270 4.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3715 -136.0152 -184.2933 19.4182 15.1261 -11.5379

JOB |

Energies

Energy Value Units
SCF Done: -1780.41064492 Eh
Zero-point correction 0.356005 Eh
Thermal correction to Energy 0.383776 Eh
Thermal correction to Enthalpy 0.384720 Eh
Thermal correction to Gibbs Free Energy 0.295047 Eh
Sum of electronic and zero-point Energies -1780.054640 Eh
Sum of electronic and thermal Energies -1780.026869 Eh
Sum of electronic and thermal Enthalpies -1780.025925 Eh
Sum of electronic and thermal Free Energies -1780.115598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6519 0.1148 -3.8862 4.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9644 -133.2255 -178.6594 -13.2902 13.7251 12.5511

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