GENERAL INFO

Title: 000138510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 4 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: -1039.58625311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0686 1.0973 -2.3804 5.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9024 -93.3858 -84.9900 -3.0290 -10.7067 -0.9707

JOB |

Energies

Energy Value Units
SCF Done: -1039.58625822 Eh
Zero-point correction 0.122720 Eh
Thermal correction to Energy 0.135138 Eh
Thermal correction to Enthalpy 0.136082 Eh
Thermal correction to Gibbs Free Energy 0.083995 Eh
Sum of electronic and zero-point Energies -1039.463538 Eh
Sum of electronic and thermal Energies -1039.451120 Eh
Sum of electronic and thermal Enthalpies -1039.450176 Eh
Sum of electronic and thermal Free Energies -1039.502263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8917 -2.9715 2.9299 5.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6011 -86.0225 -87.2711 12.8606 7.8068 3.4613

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