GENERAL INFO

Title: 000001702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -1409.39713475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3046 0.2310 0.8313 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8211 -102.1762 -119.7028 -5.5731 -11.4817 1.7821

JOB |

Energies

Energy Value Units
SCF Done: -1409.39710189 Eh
Zero-point correction 0.249853 Eh
Thermal correction to Energy 0.268950 Eh
Thermal correction to Enthalpy 0.269894 Eh
Thermal correction to Gibbs Free Energy 0.198449 Eh
Sum of electronic and zero-point Energies -1409.147248 Eh
Sum of electronic and thermal Energies -1409.128152 Eh
Sum of electronic and thermal Enthalpies -1409.127208 Eh
Sum of electronic and thermal Free Energies -1409.198653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 0.5801 -0.6186 0.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3901 -103.6483 -116.8734 10.8260 -8.3655 5.6560

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