GENERAL INFO

Title: 000246714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151516
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: -1374.07222807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1274 -1.6643 -1.7893 2.6912

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5683 -111.3193 -125.9102 2.3908 1.1291 -8.9196

JOB |

Energies

Energy Value Units
SCF Done: -1374.07213569 Eh
Zero-point correction 0.345918 Eh
Thermal correction to Energy 0.367589 Eh
Thermal correction to Enthalpy 0.368534 Eh
Thermal correction to Gibbs Free Energy 0.293654 Eh
Sum of electronic and zero-point Energies -1373.726218 Eh
Sum of electronic and thermal Energies -1373.704546 Eh
Sum of electronic and thermal Enthalpies -1373.703602 Eh
Sum of electronic and thermal Free Energies -1373.778482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1191 1.7161 -2.0689 2.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1422 -112.4158 -127.9893 2.2700 -2.7854 3.9063

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