GENERAL INFO

Title: 000073169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1227.41301446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6810 1.3639 -0.3388 8.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6062 -116.6982 -110.8697 -9.2088 10.8545 1.4964

JOB |

Energies

Energy Value Units
SCF Done: -1227.41300999 Eh
Zero-point correction 0.174551 Eh
Thermal correction to Energy 0.190122 Eh
Thermal correction to Enthalpy 0.191066 Eh
Thermal correction to Gibbs Free Energy 0.129610 Eh
Sum of electronic and zero-point Energies -1227.238459 Eh
Sum of electronic and thermal Energies -1227.222888 Eh
Sum of electronic and thermal Enthalpies -1227.221944 Eh
Sum of electronic and thermal Free Energies -1227.283400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6960 1.2790 -0.2848 8.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4347 -116.5377 -111.2204 -9.3536 10.2512 1.8895

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