GENERAL INFO

Title: 000251668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154864
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: -1162.88475339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1792 -0.8190 2.5645 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7459 -96.8479 -116.2278 20.5165 2.9266 -11.5215

JOB |

Energies

Energy Value Units
SCF Done: -1162.88464548 Eh
Zero-point correction 0.276484 Eh
Thermal correction to Energy 0.294117 Eh
Thermal correction to Enthalpy 0.295062 Eh
Thermal correction to Gibbs Free Energy 0.229251 Eh
Sum of electronic and zero-point Energies -1162.608161 Eh
Sum of electronic and thermal Energies -1162.590528 Eh
Sum of electronic and thermal Enthalpies -1162.589584 Eh
Sum of electronic and thermal Free Energies -1162.655395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8127 3.4734 -2.7322 5.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0502 -120.7369 -119.2522 0.4474 -5.2140 10.0949

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