GENERAL INFO

Title: 000070497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 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: -811.807580392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6254 3.3724 0.1452 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9982 -56.8936 -71.0132 4.3977 0.1716 1.4786

JOB |

Energies

Energy Value Units
SCF Done: -811.807571122 Eh
Zero-point correction 0.136426 Eh
Thermal correction to Energy 0.146974 Eh
Thermal correction to Enthalpy 0.147918 Eh
Thermal correction to Gibbs Free Energy 0.100491 Eh
Sum of electronic and zero-point Energies -811.671145 Eh
Sum of electronic and thermal Energies -811.660597 Eh
Sum of electronic and thermal Enthalpies -811.659653 Eh
Sum of electronic and thermal Free Energies -811.707080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9538 2.9844 -0.0136 4.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1960 -55.5366 -71.1318 -4.3766 -0.0517 -0.0484

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