GENERAL INFO

Title: 000279268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O8S
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: -1874.10956016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3940 2.2106 5.1635 5.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3054 -188.5120 -176.4693 6.8891 -4.0255 0.6494

JOB |

Energies

Energy Value Units
SCF Done: -1874.10948671 Eh
Zero-point correction 0.323246 Eh
Thermal correction to Energy 0.351634 Eh
Thermal correction to Enthalpy 0.352578 Eh
Thermal correction to Gibbs Free Energy 0.257971 Eh
Sum of electronic and zero-point Energies -1873.786241 Eh
Sum of electronic and thermal Energies -1873.757853 Eh
Sum of electronic and thermal Enthalpies -1873.756909 Eh
Sum of electronic and thermal Free Energies -1873.851516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2027 -1.1716 5.5041 5.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7133 -186.7453 -176.9087 9.2697 4.1043 1.3278

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