GENERAL INFO

Title: 000268582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N3PS
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: -1374.08007221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 -0.0651 4.0979 4.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1129 -111.9063 -126.1580 -0.0549 1.3185 0.3412

JOB |

Energies

Energy Value Units
SCF Done: -1374.08003005 Eh
Zero-point correction 0.343363 Eh
Thermal correction to Energy 0.365331 Eh
Thermal correction to Enthalpy 0.366275 Eh
Thermal correction to Gibbs Free Energy 0.293743 Eh
Sum of electronic and zero-point Energies -1373.736667 Eh
Sum of electronic and thermal Energies -1373.714699 Eh
Sum of electronic and thermal Enthalpies -1373.713755 Eh
Sum of electronic and thermal Free Energies -1373.786287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0176 -0.0190 -4.1136 4.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8986 -111.9933 -123.4325 -0.0155 0.0822 0.0172

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