GENERAL INFO

Title: 000292379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NOS
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: -1071.93399528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9205 -3.0291 -1.9385 4.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1700 -120.1840 -106.8754 3.4675 -3.0066 -5.3596

JOB |

Energies

Energy Value Units
SCF Done: -1071.93406537 Eh
Zero-point correction 0.301537 Eh
Thermal correction to Energy 0.318364 Eh
Thermal correction to Enthalpy 0.319308 Eh
Thermal correction to Gibbs Free Energy 0.255688 Eh
Sum of electronic and zero-point Energies -1071.632529 Eh
Sum of electronic and thermal Energies -1071.615701 Eh
Sum of electronic and thermal Enthalpies -1071.614757 Eh
Sum of electronic and thermal Free Energies -1071.678377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0289 -3.5239 -0.2971 4.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6736 -121.0385 -105.1770 1.8130 -3.8679 3.0924

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