GENERAL INFO

Title: 000178624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 4 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: -1409.46110390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2894 2.8464 -0.9245 3.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2484 -106.9332 -113.6793 0.7362 0.8951 14.4543

JOB |

Energies

Energy Value Units
SCF Done: -1409.46097284 Eh
Zero-point correction 0.261859 Eh
Thermal correction to Energy 0.282131 Eh
Thermal correction to Enthalpy 0.283075 Eh
Thermal correction to Gibbs Free Energy 0.210346 Eh
Sum of electronic and zero-point Energies -1409.199114 Eh
Sum of electronic and thermal Energies -1409.178842 Eh
Sum of electronic and thermal Enthalpies -1409.177897 Eh
Sum of electronic and thermal Free Energies -1409.250627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0589 -2.7440 1.2262 3.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4396 -104.0327 -116.8025 -2.6673 1.5214 13.6372

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