GENERAL INFO

Title: 000219330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H24N3PS
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: -1260.04587933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1819 -0.5579 4.7271 4.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3644 -98.6585 -118.2307 0.5403 -5.5474 0.7432

JOB |

Energies

Energy Value Units
SCF Done: -1260.04597347 Eh
Zero-point correction 0.332197 Eh
Thermal correction to Energy 0.352720 Eh
Thermal correction to Enthalpy 0.353664 Eh
Thermal correction to Gibbs Free Energy 0.279988 Eh
Sum of electronic and zero-point Energies -1259.713776 Eh
Sum of electronic and thermal Energies -1259.693254 Eh
Sum of electronic and thermal Enthalpies -1259.692309 Eh
Sum of electronic and thermal Free Energies -1259.765986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0996 2.5569 -4.1832 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2359 -102.4322 -112.6549 0.2923 1.1674 7.5365

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