GENERAL INFO

Title: 000276736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5S
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: -1059.67885588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8939 0.0515 -0.0356 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1464 -111.5598 -99.6526 -4.1682 -1.1937 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -1059.67892995 Eh
Zero-point correction 0.226929 Eh
Thermal correction to Energy 0.241606 Eh
Thermal correction to Enthalpy 0.242550 Eh
Thermal correction to Gibbs Free Energy 0.183304 Eh
Sum of electronic and zero-point Energies -1059.452001 Eh
Sum of electronic and thermal Energies -1059.437324 Eh
Sum of electronic and thermal Enthalpies -1059.436380 Eh
Sum of electronic and thermal Free Energies -1059.495626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8764 -0.3038 0.2128 3.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5607 -110.7453 -99.8485 6.3829 -0.0214 1.0854

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