GENERAL INFO

Title: 000208067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1 S 1
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: -1033.85394139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6546 -1.9991 -2.1631 3.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4095 -105.7208 -103.1835 6.4753 2.9298 -0.4618

JOB |

Energies

Energy Value Units
SCF Done: -1033.85386872 Eh
Zero-point correction 0.294401 Eh
Thermal correction to Energy 0.310354 Eh
Thermal correction to Enthalpy 0.311298 Eh
Thermal correction to Gibbs Free Energy 0.247752 Eh
Sum of electronic and zero-point Energies -1033.559468 Eh
Sum of electronic and thermal Energies -1033.543515 Eh
Sum of electronic and thermal Enthalpies -1033.542571 Eh
Sum of electronic and thermal Free Energies -1033.606116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5200 -2.2786 -1.9785 3.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1397 -106.8354 -103.0240 6.0615 1.8484 -0.4686

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