GENERAL INFO

Title: 000209806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: -1315.28126790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -1.6130 4.1486 4.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9614 -108.3236 -117.4606 -1.3968 -1.2514 2.3293

JOB |

Energies

Energy Value Units
SCF Done: -1315.28116976 Eh
Zero-point correction 0.265142 Eh
Thermal correction to Energy 0.283536 Eh
Thermal correction to Enthalpy 0.284480 Eh
Thermal correction to Gibbs Free Energy 0.215623 Eh
Sum of electronic and zero-point Energies -1315.016028 Eh
Sum of electronic and thermal Energies -1314.997633 Eh
Sum of electronic and thermal Enthalpies -1314.996689 Eh
Sum of electronic and thermal Free Energies -1315.065547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 1.6411 -4.0236 4.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0621 -108.3087 -115.3273 -2.2250 0.6858 2.2572

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