GENERAL INFO

Title: 000291842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NOS
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: -1032.68115168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2272 2.1349 2.7387 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9166 -100.3539 -109.4566 -0.4799 -1.3117 -9.4154

JOB |

Energies

Energy Value Units
SCF Done: -1032.68112568 Eh
Zero-point correction 0.273739 Eh
Thermal correction to Energy 0.289267 Eh
Thermal correction to Enthalpy 0.290211 Eh
Thermal correction to Gibbs Free Energy 0.229653 Eh
Sum of electronic and zero-point Energies -1032.407386 Eh
Sum of electronic and thermal Energies -1032.391859 Eh
Sum of electronic and thermal Enthalpies -1032.390915 Eh
Sum of electronic and thermal Free Energies -1032.451472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 -3.1989 -1.3591 3.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2274 -112.6950 -95.8801 -1.7413 0.1696 -5.2261

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