GENERAL INFO

Title: 000184556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1150.12425364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3716 -1.5816 0.0050 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9266 -85.1289 -100.4877 33.0379 0.0111 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1150.12426364 Eh
Zero-point correction 0.143340 Eh
Thermal correction to Energy 0.156631 Eh
Thermal correction to Enthalpy 0.157575 Eh
Thermal correction to Gibbs Free Energy 0.102615 Eh
Sum of electronic and zero-point Energies -1149.980924 Eh
Sum of electronic and thermal Energies -1149.967633 Eh
Sum of electronic and thermal Enthalpies -1149.966689 Eh
Sum of electronic and thermal Free Energies -1150.021648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3941 -1.5761 0.0050 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7705 -83.8156 -100.4879 32.1963 0.0118 -0.0077

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