GENERAL INFO

Title: 000246716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N3PS
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: -1256.35294210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8344 -0.8731 1.7196 2.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0443 -96.3864 -105.6811 -2.9790 5.5859 7.2205

JOB |

Energies

Energy Value Units
SCF Done: -1256.35297433 Eh
Zero-point correction 0.266961 Eh
Thermal correction to Energy 0.281852 Eh
Thermal correction to Enthalpy 0.282796 Eh
Thermal correction to Gibbs Free Energy 0.224267 Eh
Sum of electronic and zero-point Energies -1256.086013 Eh
Sum of electronic and thermal Energies -1256.071122 Eh
Sum of electronic and thermal Enthalpies -1256.070178 Eh
Sum of electronic and thermal Free Energies -1256.128707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8412 0.0068 -1.9237 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8264 -92.3834 -108.7709 -0.2967 5.8120 -0.3471

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