GENERAL INFO

Title: 000178625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 3 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: -1486.60597128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0193 -1.8109 -1.7894 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8656 -118.2371 -135.6986 3.8564 -0.1430 -1.1861

JOB |

Energies

Energy Value Units
SCF Done: -1486.60594645 Eh
Zero-point correction 0.282301 Eh
Thermal correction to Energy 0.303271 Eh
Thermal correction to Enthalpy 0.304216 Eh
Thermal correction to Gibbs Free Energy 0.229697 Eh
Sum of electronic and zero-point Energies -1486.323645 Eh
Sum of electronic and thermal Energies -1486.302675 Eh
Sum of electronic and thermal Enthalpies -1486.301731 Eh
Sum of electronic and thermal Free Energies -1486.376250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2354 -0.0395 2.5347 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0425 -126.4680 -126.6871 -1.5394 -1.3809 8.6079

Report data Creative Commons License
This HTML file Creative Commons License