GENERAL INFO

Title: 000095390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 4 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: -1210.34583679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3548 3.4925 -0.2739 6.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2794 -105.9564 -103.4633 -37.3476 -0.0405 0.6554

JOB |

Energies

Energy Value Units
SCF Done: -1210.34582957 Eh
Zero-point correction 0.179986 Eh
Thermal correction to Energy 0.195730 Eh
Thermal correction to Enthalpy 0.196675 Eh
Thermal correction to Gibbs Free Energy 0.134331 Eh
Sum of electronic and zero-point Energies -1210.165844 Eh
Sum of electronic and thermal Energies -1210.150099 Eh
Sum of electronic and thermal Enthalpies -1210.149155 Eh
Sum of electronic and thermal Free Energies -1210.211498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2609 -3.5990 -0.5588 6.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3073 -103.1899 -103.3161 -36.4167 -1.4893 0.6755

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