GENERAL INFO

Title: 000178620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 2 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: -1466.89867211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 4.9863 2.1008 5.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3390 -111.9323 -135.9474 2.3316 1.7367 -10.3072

JOB |

Energies

Energy Value Units
SCF Done: -1466.89855777 Eh
Zero-point correction 0.312042 Eh
Thermal correction to Energy 0.332716 Eh
Thermal correction to Enthalpy 0.333660 Eh
Thermal correction to Gibbs Free Energy 0.259479 Eh
Sum of electronic and zero-point Energies -1466.586515 Eh
Sum of electronic and thermal Energies -1466.565842 Eh
Sum of electronic and thermal Enthalpies -1466.564897 Eh
Sum of electronic and thermal Free Energies -1466.639079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5928 4.6640 1.4076 5.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8591 -111.1287 -132.6412 3.1538 6.5222 -10.5460

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