GENERAL INFO

Title: 000289141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2S
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: -1125.78295592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5623 -2.2247 -0.9249 2.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8683 -103.3946 -126.3742 -7.3682 2.8121 0.2729

JOB |

Energies

Energy Value Units
SCF Done: -1125.78302139 Eh
Zero-point correction 0.279008 Eh
Thermal correction to Energy 0.295173 Eh
Thermal correction to Enthalpy 0.296117 Eh
Thermal correction to Gibbs Free Energy 0.234087 Eh
Sum of electronic and zero-point Energies -1125.504014 Eh
Sum of electronic and thermal Energies -1125.487849 Eh
Sum of electronic and thermal Enthalpies -1125.486904 Eh
Sum of electronic and thermal Free Energies -1125.548934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3925 -2.2280 1.1587 2.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4917 -103.3704 -125.9684 6.9671 1.9256 -2.4349

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