GENERAL INFO

Title: 000259478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160231
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: -1162.86436306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5093 3.4610 1.1197 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2720 -117.9792 -120.9205 19.3933 0.2148 -7.8745

JOB |

Energies

Energy Value Units
SCF Done: -1162.86426904 Eh
Zero-point correction 0.278989 Eh
Thermal correction to Energy 0.295811 Eh
Thermal correction to Enthalpy 0.296755 Eh
Thermal correction to Gibbs Free Energy 0.231453 Eh
Sum of electronic and zero-point Energies -1162.585280 Eh
Sum of electronic and thermal Energies -1162.568458 Eh
Sum of electronic and thermal Enthalpies -1162.567514 Eh
Sum of electronic and thermal Free Energies -1162.632816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 2.9758 2.0937 3.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0453 -113.3372 -125.0237 17.2609 5.1416 -5.6693

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