GENERAL INFO

Title: 000153570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 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: -1317.25195091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4136 0.0001 3.5481 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8334 -136.2733 -111.7091 0.0128 -8.3496 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -1317.25195110 Eh
Zero-point correction 0.144191 Eh
Thermal correction to Energy 0.160331 Eh
Thermal correction to Enthalpy 0.161275 Eh
Thermal correction to Gibbs Free Energy 0.098164 Eh
Sum of electronic and zero-point Energies -1317.107760 Eh
Sum of electronic and thermal Energies -1317.091620 Eh
Sum of electronic and thermal Enthalpies -1317.090676 Eh
Sum of electronic and thermal Free Energies -1317.153788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4278 0.0011 3.5384 4.2912

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8535 -136.2732 -111.2545 -0.0544 8.4134 0.0051

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