GENERAL INFO

Title: 000208599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -1001.04038215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0083 -2.2318 -0.2777 2.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6166 -93.2629 -90.9045 -8.3860 -3.1786 1.0500

JOB |

Energies

Energy Value Units
SCF Done: -1001.04035947 Eh
Zero-point correction 0.158330 Eh
Thermal correction to Energy 0.170425 Eh
Thermal correction to Enthalpy 0.171369 Eh
Thermal correction to Gibbs Free Energy 0.118230 Eh
Sum of electronic and zero-point Energies -1000.882029 Eh
Sum of electronic and thermal Energies -1000.869934 Eh
Sum of electronic and thermal Enthalpies -1000.868990 Eh
Sum of electronic and thermal Free Energies -1000.922130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0889 -2.1416 -0.5514 2.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6197 -91.8401 -90.8158 -7.9410 -3.8502 0.8547

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