GENERAL INFO

Title: 000060809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -1183.63104276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0909 2.5291 -0.9722 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3887 -125.4176 -124.5289 5.7350 -3.0695 -1.3605

JOB |

Energies

Energy Value Units
SCF Done: -1183.63100618 Eh
Zero-point correction 0.351849 Eh
Thermal correction to Energy 0.372998 Eh
Thermal correction to Enthalpy 0.373943 Eh
Thermal correction to Gibbs Free Energy 0.296702 Eh
Sum of electronic and zero-point Energies -1183.279157 Eh
Sum of electronic and thermal Energies -1183.258008 Eh
Sum of electronic and thermal Enthalpies -1183.257064 Eh
Sum of electronic and thermal Free Energies -1183.334304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1960 -2.5187 0.7414 3.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0175 -124.0893 -124.4396 -6.0572 2.6717 -2.0155

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