GENERAL INFO

Title: 000209252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -950.316396501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1317 0.8222 0.3526 7.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0906 -81.8792 -93.5204 1.7702 0.4338 1.3516

JOB |

Energies

Energy Value Units
SCF Done: -950.316379943 Eh
Zero-point correction 0.215400 Eh
Thermal correction to Energy 0.229067 Eh
Thermal correction to Enthalpy 0.230011 Eh
Thermal correction to Gibbs Free Energy 0.174208 Eh
Sum of electronic and zero-point Energies -950.100980 Eh
Sum of electronic and thermal Energies -950.087313 Eh
Sum of electronic and thermal Enthalpies -950.086369 Eh
Sum of electronic and thermal Free Energies -950.142172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0943 1.1495 0.0975 7.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7487 -81.4604 -93.5772 1.8786 -0.0749 1.1629

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