GENERAL INFO

Title: 000292296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O5S
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: -1230.07548778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3247 -2.5655 1.2616 5.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1880 -115.8120 -110.2088 12.7732 16.4388 2.5980

JOB |

Energies

Energy Value Units
SCF Done: -1230.07550758 Eh
Zero-point correction 0.164320 Eh
Thermal correction to Energy 0.181190 Eh
Thermal correction to Enthalpy 0.182134 Eh
Thermal correction to Gibbs Free Energy 0.117505 Eh
Sum of electronic and zero-point Energies -1229.911188 Eh
Sum of electronic and thermal Energies -1229.894318 Eh
Sum of electronic and thermal Enthalpies -1229.893374 Eh
Sum of electronic and thermal Free Energies -1229.958002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0477 2.9160 -1.4109 5.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2826 -116.0831 -107.0290 -9.7768 -17.9708 1.2503

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