GENERAL INFO

Title: 000217528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133709
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: -924.253376317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1145 -0.8236 -1.6764 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9233 -97.2810 -95.3657 5.5524 9.8473 1.3249

JOB |

Energies

Energy Value Units
SCF Done: -924.253357627 Eh
Zero-point correction 0.349705 Eh
Thermal correction to Energy 0.366999 Eh
Thermal correction to Enthalpy 0.367943 Eh
Thermal correction to Gibbs Free Energy 0.301781 Eh
Sum of electronic and zero-point Energies -923.903652 Eh
Sum of electronic and thermal Energies -923.886359 Eh
Sum of electronic and thermal Enthalpies -923.885414 Eh
Sum of electronic and thermal Free Energies -923.951577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0951 -0.7611 1.7292 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1447 -97.3572 -95.5516 -4.7008 9.3262 -1.2052

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