GENERAL INFO

Title: 000008297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 3 P 1 S 2
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: -1653.96042990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5908 2.2897 -3.9588 4.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5214 -97.0705 -101.7203 16.3932 6.9099 1.2630

JOB |

Energies

Energy Value Units
SCF Done: -1653.96046184 Eh
Zero-point correction 0.206218 Eh
Thermal correction to Energy 0.223782 Eh
Thermal correction to Enthalpy 0.224726 Eh
Thermal correction to Gibbs Free Energy 0.158550 Eh
Sum of electronic and zero-point Energies -1653.754244 Eh
Sum of electronic and thermal Energies -1653.736680 Eh
Sum of electronic and thermal Enthalpies -1653.735735 Eh
Sum of electronic and thermal Free Energies -1653.801912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0975 3.2087 2.9572 4.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0512 -95.7820 -101.4438 -13.7636 10.9820 -2.1336

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