GENERAL INFO

Title: 000025843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1370.12702151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6280 -0.6956 0.3131 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2329 -86.8430 -116.3461 3.7100 -2.0755 0.5155

JOB |

Energies

Energy Value Units
SCF Done: -1370.12687192 Eh
Zero-point correction 0.221206 Eh
Thermal correction to Energy 0.239707 Eh
Thermal correction to Enthalpy 0.240651 Eh
Thermal correction to Gibbs Free Energy 0.171776 Eh
Sum of electronic and zero-point Energies -1369.905666 Eh
Sum of electronic and thermal Energies -1369.887165 Eh
Sum of electronic and thermal Enthalpies -1369.886221 Eh
Sum of electronic and thermal Free Energies -1369.955096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6555 0.4399 0.4981 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1619 -88.0089 -115.3886 2.5098 4.0920 4.7861

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