GENERAL INFO

Title: 000066374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -933.106708017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6612 -3.6638 2.6409 4.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3821 -88.3121 -92.1200 -5.5078 5.2398 4.3253

JOB |

Energies

Energy Value Units
SCF Done: -933.106705188 Eh
Zero-point correction 0.207501 Eh
Thermal correction to Energy 0.219311 Eh
Thermal correction to Enthalpy 0.220255 Eh
Thermal correction to Gibbs Free Energy 0.167261 Eh
Sum of electronic and zero-point Energies -932.899204 Eh
Sum of electronic and thermal Energies -932.887394 Eh
Sum of electronic and thermal Enthalpies -932.886450 Eh
Sum of electronic and thermal Free Energies -932.939445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5065 3.7949 2.5466 4.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9865 -87.3962 -92.1204 -4.9171 -4.2389 -4.1379

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