GENERAL INFO

Title: 000199100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 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: -1334.24159603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1361 1.0967 1.5850 1.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7313 -100.7273 -104.9643 -2.1515 8.6564 -4.4742

JOB |

Energies

Energy Value Units
SCF Done: -1334.24161099 Eh
Zero-point correction 0.247346 Eh
Thermal correction to Energy 0.264935 Eh
Thermal correction to Enthalpy 0.265879 Eh
Thermal correction to Gibbs Free Energy 0.199119 Eh
Sum of electronic and zero-point Energies -1333.994265 Eh
Sum of electronic and thermal Energies -1333.976676 Eh
Sum of electronic and thermal Enthalpies -1333.975732 Eh
Sum of electronic and thermal Free Energies -1334.042492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7262 0.6375 -1.6721 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5949 -101.4634 -99.7572 3.3337 9.4360 1.1182

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