GENERAL INFO

Title: 000116082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -1351.66534798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6829 2.1104 -2.7671 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0129 -104.4840 -102.3565 3.2137 -3.9633 -1.1209

JOB |

Energies

Energy Value Units
SCF Done: -1351.66534222 Eh
Zero-point correction 0.269819 Eh
Thermal correction to Energy 0.288966 Eh
Thermal correction to Enthalpy 0.289910 Eh
Thermal correction to Gibbs Free Energy 0.219169 Eh
Sum of electronic and zero-point Energies -1351.395523 Eh
Sum of electronic and thermal Energies -1351.376376 Eh
Sum of electronic and thermal Enthalpies -1351.375432 Eh
Sum of electronic and thermal Free Energies -1351.446173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8230 -2.1308 2.6605 3.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8188 -102.3533 -103.3192 1.9200 -2.6791 -2.0931

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