GENERAL INFO

Title: 000106619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 5 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: -2007.97077414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2691 0.3617 1.5047 17.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0199 -207.3817 -217.9162 3.5482 -1.5177 -23.0677

JOB |

Energies

Energy Value Units
SCF Done: -2007.97071375 Eh
Zero-point correction 0.392616 Eh
Thermal correction to Energy 0.426986 Eh
Thermal correction to Enthalpy 0.427931 Eh
Thermal correction to Gibbs Free Energy 0.317409 Eh
Sum of electronic and zero-point Energies -2007.578098 Eh
Sum of electronic and thermal Energies -2007.543727 Eh
Sum of electronic and thermal Enthalpies -2007.542783 Eh
Sum of electronic and thermal Free Energies -2007.653305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.2237 -1.3256 -1.4688 17.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4139 -232.7500 -192.6448 -1.6404 1.1108 -12.6669

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