GENERAL INFO

Title: 000217553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NS
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: -962.313200798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7619 -1.7989 1.1074 2.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4282 -111.4813 -99.0605 -7.4984 5.2680 1.5690

JOB |

Energies

Energy Value Units
SCF Done: -962.313205588 Eh
Zero-point correction 0.360070 Eh
Thermal correction to Energy 0.376410 Eh
Thermal correction to Enthalpy 0.377355 Eh
Thermal correction to Gibbs Free Energy 0.315068 Eh
Sum of electronic and zero-point Energies -961.953135 Eh
Sum of electronic and thermal Energies -961.936795 Eh
Sum of electronic and thermal Enthalpies -961.935851 Eh
Sum of electronic and thermal Free Energies -961.998138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9768 1.8719 -0.7640 2.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0231 -108.7915 -99.1639 8.6281 -3.6400 -1.1968

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