GENERAL INFO

Title: 000114887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 2 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: -1275.35370236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6147 -0.0209 -2.3361 3.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2422 -101.7809 -85.7120 -8.0671 11.5200 5.0898

JOB |

Energies

Energy Value Units
SCF Done: -1275.35384170 Eh
Zero-point correction 0.243449 Eh
Thermal correction to Energy 0.261038 Eh
Thermal correction to Enthalpy 0.261982 Eh
Thermal correction to Gibbs Free Energy 0.197235 Eh
Sum of electronic and zero-point Energies -1275.110393 Eh
Sum of electronic and thermal Energies -1275.092804 Eh
Sum of electronic and thermal Enthalpies -1275.091860 Eh
Sum of electronic and thermal Free Energies -1275.156606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4456 2.5125 0.0231 3.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3812 -89.1479 -102.0948 -12.8779 -6.4676 -8.2138

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