GENERAL INFO

Title: 000032725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -990.002086853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 -0.2889 0.0337 0.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3471 -73.1713 -96.1347 -6.3894 -0.4903 -0.7972

JOB |

Energies

Energy Value Units
SCF Done: -990.002075512 Eh
Zero-point correction 0.256724 Eh
Thermal correction to Energy 0.273389 Eh
Thermal correction to Enthalpy 0.274333 Eh
Thermal correction to Gibbs Free Energy 0.209661 Eh
Sum of electronic and zero-point Energies -989.745351 Eh
Sum of electronic and thermal Energies -989.728686 Eh
Sum of electronic and thermal Enthalpies -989.727742 Eh
Sum of electronic and thermal Free Energies -989.792414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1872 -0.6728 0.0733 1.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0472 -73.2202 -96.0334 6.0899 0.7227 1.7467

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