GENERAL INFO

Title: 000230576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3OS
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: -1182.50439613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2869 -3.3258 -3.6791 5.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0665 -120.8975 -133.1818 -7.9562 -6.0783 -2.8183

JOB |

Energies

Energy Value Units
SCF Done: -1182.50445814 Eh
Zero-point correction 0.332814 Eh
Thermal correction to Energy 0.352841 Eh
Thermal correction to Enthalpy 0.353785 Eh
Thermal correction to Gibbs Free Energy 0.282141 Eh
Sum of electronic and zero-point Energies -1182.171645 Eh
Sum of electronic and thermal Energies -1182.151617 Eh
Sum of electronic and thermal Enthalpies -1182.150673 Eh
Sum of electronic and thermal Free Energies -1182.222318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4022 -3.9559 -2.9380 5.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9112 -131.8318 -120.1943 7.1385 7.9346 -0.8739

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