GENERAL INFO

Title: 000067227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 N 3 O 6 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: -1396.15366480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6273 1.4472 -1.4190 2.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6206 -128.3875 -120.7540 -3.3380 5.9225 -8.2945

JOB |

Energies

Energy Value Units
SCF Done: -1396.15367517 Eh
Zero-point correction 0.146016 Eh
Thermal correction to Energy 0.163383 Eh
Thermal correction to Enthalpy 0.164327 Eh
Thermal correction to Gibbs Free Energy 0.100239 Eh
Sum of electronic and zero-point Energies -1396.007660 Eh
Sum of electronic and thermal Energies -1395.990293 Eh
Sum of electronic and thermal Enthalpies -1395.989348 Eh
Sum of electronic and thermal Free Energies -1396.053436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8663 -1.1817 1.3705 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4164 -130.1512 -121.3357 7.0392 -7.0245 -7.1232

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