GENERAL INFO

Title: 000233782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O4S
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: -1149.09554278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3305 1.4944 -4.2022 4.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3832 -104.5905 -101.0739 7.8441 15.1359 4.1503

JOB |

Energies

Energy Value Units
SCF Done: -1149.09555828 Eh
Zero-point correction 0.134498 Eh
Thermal correction to Energy 0.148630 Eh
Thermal correction to Enthalpy 0.149574 Eh
Thermal correction to Gibbs Free Energy 0.093011 Eh
Sum of electronic and zero-point Energies -1148.961060 Eh
Sum of electronic and thermal Energies -1148.946929 Eh
Sum of electronic and thermal Enthalpies -1148.945985 Eh
Sum of electronic and thermal Free Energies -1149.002547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9549 -2.6646 3.6944 4.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3248 -106.4077 -94.3815 -3.5853 -14.7872 2.0989

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