GENERAL INFO

Title: 000066151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 5 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: -1636.91263778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9571 0.0188 0.5147 7.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5186 -114.1776 -140.6025 -0.4624 1.4744 -2.4908

JOB |

Energies

Energy Value Units
SCF Done: -1636.91243295 Eh
Zero-point correction 0.289532 Eh
Thermal correction to Energy 0.311998 Eh
Thermal correction to Enthalpy 0.312943 Eh
Thermal correction to Gibbs Free Energy 0.234254 Eh
Sum of electronic and zero-point Energies -1636.622901 Eh
Sum of electronic and thermal Energies -1636.600434 Eh
Sum of electronic and thermal Enthalpies -1636.599490 Eh
Sum of electronic and thermal Free Energies -1636.678179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9090 -0.2126 -0.9983 7.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0353 -114.0128 -140.9611 1.7527 2.5036 0.5390

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