GENERAL INFO

Title: 000295287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2OS
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: -1162.92246377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0741 4.4431 -1.2240 5.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9499 -105.8868 -125.6367 -5.4549 -11.3430 2.4671

JOB |

Energies

Energy Value Units
SCF Done: -1162.92247529 Eh
Zero-point correction 0.276487 Eh
Thermal correction to Energy 0.295238 Eh
Thermal correction to Enthalpy 0.296182 Eh
Thermal correction to Gibbs Free Energy 0.226588 Eh
Sum of electronic and zero-point Energies -1162.645988 Eh
Sum of electronic and thermal Energies -1162.627238 Eh
Sum of electronic and thermal Enthalpies -1162.626293 Eh
Sum of electronic and thermal Free Energies -1162.695887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0660 4.2393 1.8173 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3277 -106.2506 -125.7933 8.6718 -9.7320 0.0508

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