GENERAL INFO

Title: 000090464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57348
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: -1114.75862278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9848 -2.1426 -1.0635 3.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0275 -79.7880 -90.3625 -2.4834 -9.1535 -2.2960

JOB |

Energies

Energy Value Units
SCF Done: -1114.75861070 Eh
Zero-point correction 0.126889 Eh
Thermal correction to Energy 0.140533 Eh
Thermal correction to Enthalpy 0.141477 Eh
Thermal correction to Gibbs Free Energy 0.086070 Eh
Sum of electronic and zero-point Energies -1114.631722 Eh
Sum of electronic and thermal Energies -1114.618078 Eh
Sum of electronic and thermal Enthalpies -1114.617134 Eh
Sum of electronic and thermal Free Energies -1114.672540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9403 2.1264 1.1726 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7204 -79.4012 -91.1279 0.2092 9.3881 -1.3298

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