GENERAL INFO

Title: 000037995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 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: -1539.80261185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9010 0.4505 -0.2972 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8528 -110.6672 -125.1295 -1.4795 1.6075 -9.3887

JOB |

Energies

Energy Value Units
SCF Done: -1539.80253324 Eh
Zero-point correction 0.269079 Eh
Thermal correction to Energy 0.291038 Eh
Thermal correction to Enthalpy 0.291982 Eh
Thermal correction to Gibbs Free Energy 0.215856 Eh
Sum of electronic and zero-point Energies -1539.533455 Eh
Sum of electronic and thermal Energies -1539.511495 Eh
Sum of electronic and thermal Enthalpies -1539.510551 Eh
Sum of electronic and thermal Free Energies -1539.586677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9017 0.5369 -0.0508 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5696 -109.4594 -126.3317 -2.4739 0.4779 -8.3735

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