GENERAL INFO

Title: 000210776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NS
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: -961.087137117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6845 -2.1729 0.4116 2.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2598 -112.1539 -95.1911 -4.0886 1.0041 3.0457

JOB |

Energies

Energy Value Units
SCF Done: -961.087029294 Eh
Zero-point correction 0.336440 Eh
Thermal correction to Energy 0.352058 Eh
Thermal correction to Enthalpy 0.353002 Eh
Thermal correction to Gibbs Free Energy 0.293684 Eh
Sum of electronic and zero-point Energies -960.750590 Eh
Sum of electronic and thermal Energies -960.734971 Eh
Sum of electronic and thermal Enthalpies -960.734027 Eh
Sum of electronic and thermal Free Energies -960.793345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5444 -2.2887 -0.3292 2.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5787 -111.9933 -94.9847 3.0262 0.6292 -2.3890

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