GENERAL INFO

Title: 000281348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N5O5S
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: -1704.01029755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6991 0.9901 -1.2481 2.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9096 -174.2151 -169.3904 47.6248 35.2148 -6.7286

JOB |

Energies

Energy Value Units
SCF Done: -1704.01021381 Eh
Zero-point correction 0.323894 Eh
Thermal correction to Energy 0.350654 Eh
Thermal correction to Enthalpy 0.351598 Eh
Thermal correction to Gibbs Free Energy 0.261954 Eh
Sum of electronic and zero-point Energies -1703.686319 Eh
Sum of electronic and thermal Energies -1703.659560 Eh
Sum of electronic and thermal Enthalpies -1703.658616 Eh
Sum of electronic and thermal Free Energies -1703.748259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4926 0.5822 -1.6910 2.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7144 -184.9652 -163.3735 55.3116 16.9030 2.0205

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