GENERAL INFO

Title: 000117143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 5 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: -1114.75037555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7596 1.8888 0.4761 10.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4651 -101.5310 -94.0351 5.0392 3.6680 1.5035

JOB |

Energies

Energy Value Units
SCF Done: -1114.75038426 Eh
Zero-point correction 0.127115 Eh
Thermal correction to Energy 0.140526 Eh
Thermal correction to Enthalpy 0.141470 Eh
Thermal correction to Gibbs Free Energy 0.087188 Eh
Sum of electronic and zero-point Energies -1114.623269 Eh
Sum of electronic and thermal Energies -1114.609858 Eh
Sum of electronic and thermal Enthalpies -1114.608914 Eh
Sum of electronic and thermal Free Energies -1114.663196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8701 -0.4702 -1.0871 10.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6803 -97.8554 -94.6423 -9.4070 2.2627 -2.0638

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