GENERAL INFO

Title: 000279819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O10S
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: -2043.00133790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6115 2.7093 5.9747 9.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3493 -185.3090 -202.2245 -7.2439 25.4727 -7.4641

JOB |

Energies

Energy Value Units
SCF Done: -2043.00120995 Eh
Zero-point correction 0.365138 Eh
Thermal correction to Energy 0.397988 Eh
Thermal correction to Enthalpy 0.398932 Eh
Thermal correction to Gibbs Free Energy 0.295591 Eh
Sum of electronic and zero-point Energies -2042.636072 Eh
Sum of electronic and thermal Energies -2042.603222 Eh
Sum of electronic and thermal Enthalpies -2042.602278 Eh
Sum of electronic and thermal Free Energies -2042.705619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9895 4.2649 -4.4387 9.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5685 -191.4759 -198.2804 -1.5812 26.5103 11.8820

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