GENERAL INFO

Title: 000263630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NS
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: -956.354508648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 -0.2965 -0.3830 0.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1506 -96.0740 -98.4148 -1.8750 -2.9371 -1.8485

JOB |

Energies

Energy Value Units
SCF Done: -956.354469487 Eh
Zero-point correction 0.248385 Eh
Thermal correction to Energy 0.261087 Eh
Thermal correction to Enthalpy 0.262031 Eh
Thermal correction to Gibbs Free Energy 0.208571 Eh
Sum of electronic and zero-point Energies -956.106085 Eh
Sum of electronic and thermal Energies -956.093383 Eh
Sum of electronic and thermal Enthalpies -956.092439 Eh
Sum of electronic and thermal Free Energies -956.145899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8311 -0.2533 0.4134 0.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4309 -95.5925 -98.8016 1.1412 -3.3501 1.4368

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