GENERAL INFO

Title: 000052865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 2 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: -1257.59873210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6708 -3.3711 1.5229 3.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8275 -117.7878 -128.8957 20.3776 -0.1759 3.3046

JOB |

Energies

Energy Value Units
SCF Done: -1257.59869165 Eh
Zero-point correction 0.334019 Eh
Thermal correction to Energy 0.356215 Eh
Thermal correction to Enthalpy 0.357159 Eh
Thermal correction to Gibbs Free Energy 0.279820 Eh
Sum of electronic and zero-point Energies -1257.264673 Eh
Sum of electronic and thermal Energies -1257.242476 Eh
Sum of electronic and thermal Enthalpies -1257.241532 Eh
Sum of electronic and thermal Free Energies -1257.318872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6608 -3.0881 2.0394 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8669 -116.9160 -130.8586 21.1877 -3.5044 2.6051

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