GENERAL INFO

Title: 000292052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NOS
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: -1146.84386246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6355 0.1077 3.4321 3.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3632 -113.2752 -125.0768 -10.0010 -5.8059 -3.6457

JOB |

Energies

Energy Value Units
SCF Done: -1146.84387794 Eh
Zero-point correction 0.287799 Eh
Thermal correction to Energy 0.306379 Eh
Thermal correction to Enthalpy 0.307323 Eh
Thermal correction to Gibbs Free Energy 0.240054 Eh
Sum of electronic and zero-point Energies -1146.556079 Eh
Sum of electronic and thermal Energies -1146.537499 Eh
Sum of electronic and thermal Enthalpies -1146.536555 Eh
Sum of electronic and thermal Free Energies -1146.603824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6749 -2.0016 2.7654 3.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3338 -120.0784 -118.3445 -11.4836 -0.1901 6.5516

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