GENERAL INFO

Title: 000155268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 1 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: -983.812444680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0949 1.6157 -1.5928 8.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3354 -69.3333 -91.8467 2.7698 -1.2224 -3.8814

JOB |

Energies

Energy Value Units
SCF Done: -983.812435203 Eh
Zero-point correction 0.147443 Eh
Thermal correction to Energy 0.158695 Eh
Thermal correction to Enthalpy 0.159639 Eh
Thermal correction to Gibbs Free Energy 0.110140 Eh
Sum of electronic and zero-point Energies -983.664992 Eh
Sum of electronic and thermal Energies -983.653740 Eh
Sum of electronic and thermal Enthalpies -983.652796 Eh
Sum of electronic and thermal Free Energies -983.702295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2953 0.4929 -1.2715 8.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4867 -70.5952 -92.0383 8.1832 -2.2449 -3.2537

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