GENERAL INFO

Title: 000131869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 5 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: -1355.57575575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8214 1.3188 3.7485 4.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1666 -109.1379 -134.9519 13.7224 -4.9034 -4.2130

JOB |

Energies

Energy Value Units
SCF Done: -1355.57568017 Eh
Zero-point correction 0.165317 Eh
Thermal correction to Energy 0.182920 Eh
Thermal correction to Enthalpy 0.183864 Eh
Thermal correction to Gibbs Free Energy 0.117185 Eh
Sum of electronic and zero-point Energies -1355.410363 Eh
Sum of electronic and thermal Energies -1355.392760 Eh
Sum of electronic and thermal Enthalpies -1355.391816 Eh
Sum of electronic and thermal Free Energies -1355.458495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7631 2.8479 -1.2161 4.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2442 -132.3312 -115.7630 3.9408 -13.1989 3.1279

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