GENERAL INFO

Title: 000135671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 N 4 O 3 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: -1264.17682223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3536 2.1816 -0.0026 8.6338

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6372 -130.0824 -109.7291 -5.3442 0.0092 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -1264.17680652 Eh
Zero-point correction 0.158705 Eh
Thermal correction to Energy 0.173197 Eh
Thermal correction to Enthalpy 0.174141 Eh
Thermal correction to Gibbs Free Energy 0.115678 Eh
Sum of electronic and zero-point Energies -1264.018101 Eh
Sum of electronic and thermal Energies -1264.003610 Eh
Sum of electronic and thermal Enthalpies -1264.002665 Eh
Sum of electronic and thermal Free Energies -1264.061129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4249 -1.8873 0.0001 8.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1227 -130.7639 -109.7288 -3.7457 -0.0032 0.0209

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