GENERAL INFO

Title: 000175475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1874.07810439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8046 0.5826 -1.1761 4.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9008 -186.3512 -184.8594 -0.5860 4.8112 18.8561

JOB |

Energies

Energy Value Units
SCF Done: -1874.07803216 Eh
Zero-point correction 0.318085 Eh
Thermal correction to Energy 0.348223 Eh
Thermal correction to Enthalpy 0.349167 Eh
Thermal correction to Gibbs Free Energy 0.253264 Eh
Sum of electronic and zero-point Energies -1873.759947 Eh
Sum of electronic and thermal Energies -1873.729810 Eh
Sum of electronic and thermal Enthalpies -1873.728865 Eh
Sum of electronic and thermal Free Energies -1873.824768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8863 0.3748 -0.9770 4.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0765 -188.1814 -182.1999 -2.5158 6.2295 18.1106

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