GENERAL INFO

Title: 000019646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 3 S 2
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: -1492.77126943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8290 3.8329 0.0134 8.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0340 -108.9888 -107.4666 16.3658 -0.1832 0.2179

JOB |

Energies

Energy Value Units
SCF Done: -1492.77126304 Eh
Zero-point correction 0.126597 Eh
Thermal correction to Energy 0.140215 Eh
Thermal correction to Enthalpy 0.141159 Eh
Thermal correction to Gibbs Free Energy 0.084000 Eh
Sum of electronic and zero-point Energies -1492.644666 Eh
Sum of electronic and thermal Energies -1492.631048 Eh
Sum of electronic and thermal Enthalpies -1492.630104 Eh
Sum of electronic and thermal Free Energies -1492.687263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6784 4.1264 0.0301 8.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5023 -108.0243 -107.4637 15.5132 -0.0398 0.2219

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