GENERAL INFO

Title: 000028182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -935.458485738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3381 0.2890 0.3246 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8902 -93.9502 -88.2887 -4.3950 -1.6620 2.0534

JOB |

Energies

Energy Value Units
SCF Done: -935.458488759 Eh
Zero-point correction 0.250788 Eh
Thermal correction to Energy 0.264242 Eh
Thermal correction to Enthalpy 0.265186 Eh
Thermal correction to Gibbs Free Energy 0.209456 Eh
Sum of electronic and zero-point Energies -935.207701 Eh
Sum of electronic and thermal Energies -935.194247 Eh
Sum of electronic and thermal Enthalpies -935.193303 Eh
Sum of electronic and thermal Free Energies -935.249033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3161 -0.5737 -0.0544 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1187 -88.0456 -94.5752 -1.9229 -3.6614 2.0695

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