GENERAL INFO

Title: 000005707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -973.578115177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6992 -0.2879 0.1953 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6634 -92.6445 -99.0256 3.3179 3.9347 3.1081

JOB |

Energies

Energy Value Units
SCF Done: -973.578075594 Eh
Zero-point correction 0.255450 Eh
Thermal correction to Energy 0.270723 Eh
Thermal correction to Enthalpy 0.271667 Eh
Thermal correction to Gibbs Free Energy 0.212081 Eh
Sum of electronic and zero-point Energies -973.322626 Eh
Sum of electronic and thermal Energies -973.307352 Eh
Sum of electronic and thermal Enthalpies -973.306408 Eh
Sum of electronic and thermal Free Energies -973.365994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6740 0.2027 0.4076 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5594 -91.9731 -99.8015 4.8882 -2.5004 1.1657

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