GENERAL INFO

Title: 000002265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 7 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: -1277.64830588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2045 2.8916 3.4365 5.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1085 -115.4773 -119.1018 -2.4661 -23.3194 8.1967

JOB |

Energies

Energy Value Units
SCF Done: -1277.64837225 Eh
Zero-point correction 0.171895 Eh
Thermal correction to Energy 0.187636 Eh
Thermal correction to Enthalpy 0.188580 Eh
Thermal correction to Gibbs Free Energy 0.126989 Eh
Sum of electronic and zero-point Energies -1277.476477 Eh
Sum of electronic and thermal Energies -1277.460736 Eh
Sum of electronic and thermal Enthalpies -1277.459792 Eh
Sum of electronic and thermal Free Energies -1277.521383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2312 5.0273 -0.4327 5.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0929 -103.1537 -118.6016 13.8365 -7.4289 -5.7442

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