GENERAL INFO

Title: 000201557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 6 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: -1035.28933729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9060 1.2870 -0.9086 1.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4950 -91.3313 -98.2387 -25.9205 15.6044 0.7655

JOB |

Energies

Energy Value Units
SCF Done: -1035.28937545 Eh
Zero-point correction 0.165484 Eh
Thermal correction to Energy 0.177926 Eh
Thermal correction to Enthalpy 0.178870 Eh
Thermal correction to Gibbs Free Energy 0.123931 Eh
Sum of electronic and zero-point Energies -1035.123892 Eh
Sum of electronic and thermal Energies -1035.111449 Eh
Sum of electronic and thermal Enthalpies -1035.110505 Eh
Sum of electronic and thermal Free Energies -1035.165444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0324 -1.4957 0.0045 1.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6511 -89.5929 -95.7081 30.4958 0.1635 0.1384

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