GENERAL INFO

Title: 000242982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N2PS
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: -1472.33952359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -0.1960 -4.7008 4.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1531 -126.4630 -146.8191 2.9596 0.3838 1.4667

JOB |

Energies

Energy Value Units
SCF Done: -1472.33952666 Eh
Zero-point correction 0.384760 Eh
Thermal correction to Energy 0.404825 Eh
Thermal correction to Enthalpy 0.405769 Eh
Thermal correction to Gibbs Free Energy 0.335066 Eh
Sum of electronic and zero-point Energies -1471.954767 Eh
Sum of electronic and thermal Energies -1471.934702 Eh
Sum of electronic and thermal Enthalpies -1471.933758 Eh
Sum of electronic and thermal Free Energies -1472.004461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1299 0.5728 -4.6776 4.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3080 -128.3385 -145.1118 -2.4777 -1.8408 0.8127

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