GENERAL INFO

Title: 000247227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N3PS
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: -1334.86996002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 0.2953 -2.3513 2.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4020 -104.3289 -124.2526 0.3355 -2.4359 3.0399

JOB |

Energies

Energy Value Units
SCF Done: -1334.86977959 Eh
Zero-point correction 0.321770 Eh
Thermal correction to Energy 0.339809 Eh
Thermal correction to Enthalpy 0.340753 Eh
Thermal correction to Gibbs Free Energy 0.275228 Eh
Sum of electronic and zero-point Energies -1334.548009 Eh
Sum of electronic and thermal Energies -1334.529971 Eh
Sum of electronic and thermal Enthalpies -1334.529026 Eh
Sum of electronic and thermal Free Energies -1334.594552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2929 0.0642 -2.3617 2.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7512 -103.7354 -123.4908 0.6270 -3.0621 0.6770

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