GENERAL INFO

Title: 000153571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 O 2 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: -1112.97446884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 4.8839 0.7913 4.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2370 -101.0734 -94.8753 -16.7969 10.1085 0.0636

JOB |

Energies

Energy Value Units
SCF Done: -1112.97445892 Eh
Zero-point correction 0.143725 Eh
Thermal correction to Energy 0.156977 Eh
Thermal correction to Enthalpy 0.157921 Eh
Thermal correction to Gibbs Free Energy 0.101362 Eh
Sum of electronic and zero-point Energies -1112.830734 Eh
Sum of electronic and thermal Energies -1112.817482 Eh
Sum of electronic and thermal Enthalpies -1112.816538 Eh
Sum of electronic and thermal Free Energies -1112.873096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7801 4.2912 -2.3466 4.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3149 -94.2654 -95.2082 17.7176 3.8211 2.1263

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