GENERAL INFO

Title: 000222673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S
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: -795.758387907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6631 -0.8710 -0.0065 1.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8702 -64.6921 -65.3565 -1.7057 1.0450 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -795.758358425 Eh
Zero-point correction 0.145511 Eh
Thermal correction to Energy 0.155968 Eh
Thermal correction to Enthalpy 0.156913 Eh
Thermal correction to Gibbs Free Energy 0.108483 Eh
Sum of electronic and zero-point Energies -795.612848 Eh
Sum of electronic and thermal Energies -795.602390 Eh
Sum of electronic and thermal Enthalpies -795.601446 Eh
Sum of electronic and thermal Free Energies -795.649875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6733 0.8346 -0.1668 1.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4245 -64.3632 -65.5863 -2.1203 -0.6776 0.5360

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