GENERAL INFO

Title: 000254271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O6S3
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: -2156.76116288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7820 3.9955 0.1296 5.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1687 -170.8378 -139.7256 3.3461 0.3356 -1.3267

JOB |

Energies

Energy Value Units
SCF Done: -2156.76114095 Eh
Zero-point correction 0.187307 Eh
Thermal correction to Energy 0.210356 Eh
Thermal correction to Enthalpy 0.211301 Eh
Thermal correction to Gibbs Free Energy 0.127123 Eh
Sum of electronic and zero-point Energies -2156.573834 Eh
Sum of electronic and thermal Energies -2156.550784 Eh
Sum of electronic and thermal Enthalpies -2156.549840 Eh
Sum of electronic and thermal Free Energies -2156.634018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6936 4.0797 -0.0047 5.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7116 -170.4752 -139.6724 1.5267 0.1013 -0.0976

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