GENERAL INFO

Title: 000004989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -934.272871665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8602 3.5307 -0.0029 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5065 -86.7711 -95.0330 -1.0008 1.5261 1.0941

JOB |

Energies

Energy Value Units
SCF Done: -934.272858449 Eh
Zero-point correction 0.226750 Eh
Thermal correction to Energy 0.240605 Eh
Thermal correction to Enthalpy 0.241549 Eh
Thermal correction to Gibbs Free Energy 0.184337 Eh
Sum of electronic and zero-point Energies -934.046108 Eh
Sum of electronic and thermal Energies -934.032254 Eh
Sum of electronic and thermal Enthalpies -934.031309 Eh
Sum of electronic and thermal Free Energies -934.088521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0103 3.4470 -0.0489 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7939 -86.1604 -95.0940 -0.9957 1.2548 1.1097

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