GENERAL INFO

Title: 000259149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2OS
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: -1123.61473250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9737 -0.5393 -0.4596 4.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9101 -108.0751 -108.2943 6.7140 5.9905 -1.9425

JOB |

Energies

Energy Value Units
SCF Done: -1123.61467665 Eh
Zero-point correction 0.247356 Eh
Thermal correction to Energy 0.263430 Eh
Thermal correction to Enthalpy 0.264374 Eh
Thermal correction to Gibbs Free Energy 0.201341 Eh
Sum of electronic and zero-point Energies -1123.367321 Eh
Sum of electronic and thermal Energies -1123.351247 Eh
Sum of electronic and thermal Enthalpies -1123.350303 Eh
Sum of electronic and thermal Free Energies -1123.413336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0120 -0.3188 -0.3056 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1283 -107.8296 -107.3325 6.7331 4.4419 -1.4094

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