GENERAL INFO

Title: 000260254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NS
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: -924.254095938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1216 -2.2333 0.9469 2.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1740 -101.5250 -97.9794 2.5361 -0.2305 4.0216

JOB |

Energies

Energy Value Units
SCF Done: -924.254109782 Eh
Zero-point correction 0.351066 Eh
Thermal correction to Energy 0.368394 Eh
Thermal correction to Enthalpy 0.369338 Eh
Thermal correction to Gibbs Free Energy 0.304902 Eh
Sum of electronic and zero-point Energies -923.903043 Eh
Sum of electronic and thermal Energies -923.885716 Eh
Sum of electronic and thermal Enthalpies -923.884772 Eh
Sum of electronic and thermal Free Energies -923.949207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0871 -2.2781 -0.8378 2.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2285 -100.8702 -97.4618 -2.8018 -0.2318 -3.4448

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