GENERAL INFO

Title: 000097578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -919.931976238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7075 -5.8268 0.3171 6.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8212 -77.0156 -78.1517 -4.6634 2.1896 -1.5222

JOB |

Energies

Energy Value Units
SCF Done: -919.931991905 Eh
Zero-point correction 0.125356 Eh
Thermal correction to Energy 0.135931 Eh
Thermal correction to Enthalpy 0.136876 Eh
Thermal correction to Gibbs Free Energy 0.088609 Eh
Sum of electronic and zero-point Energies -919.806636 Eh
Sum of electronic and thermal Energies -919.796061 Eh
Sum of electronic and thermal Enthalpies -919.795116 Eh
Sum of electronic and thermal Free Energies -919.843383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0385 5.7285 0.0027 6.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0662 -74.9327 -78.5704 3.9823 -0.0005 0.0277

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