GENERAL INFO

Title: 000066161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 3 P 1 S 1
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: -1256.31844087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 0.0192 -1.0557 1.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6748 -87.6868 -114.2516 -0.0123 0.2684 -0.0690

JOB |

Energies

Energy Value Units
SCF Done: -1256.31838569 Eh
Zero-point correction 0.261590 Eh
Thermal correction to Energy 0.279352 Eh
Thermal correction to Enthalpy 0.280296 Eh
Thermal correction to Gibbs Free Energy 0.213322 Eh
Sum of electronic and zero-point Energies -1256.056796 Eh
Sum of electronic and thermal Energies -1256.039034 Eh
Sum of electronic and thermal Enthalpies -1256.038089 Eh
Sum of electronic and thermal Free Energies -1256.105063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.0329 -1.0555 1.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6864 -87.6738 -113.5614 -0.0123 0.0861 0.0974

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