GENERAL INFO

Title: 000140176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 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: -1059.69120302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 -2.5083 -0.0818 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2214 -111.1878 -100.8255 1.2419 0.0346 -0.1100

JOB |

Energies

Energy Value Units
SCF Done: -1059.69119945 Eh
Zero-point correction 0.226670 Eh
Thermal correction to Energy 0.241317 Eh
Thermal correction to Enthalpy 0.242261 Eh
Thermal correction to Gibbs Free Energy 0.181783 Eh
Sum of electronic and zero-point Energies -1059.464530 Eh
Sum of electronic and thermal Energies -1059.449883 Eh
Sum of electronic and thermal Enthalpies -1059.448939 Eh
Sum of electronic and thermal Free Energies -1059.509417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6013 2.4805 0.0991 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9236 -110.7798 -100.8269 -0.1979 -0.0635 -0.1619

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