GENERAL INFO

Title: 000200997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 5 P 1 S 2
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: -2034.76541814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5587 -5.8274 0.0354 8.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0444 -160.1962 -133.1924 -19.8150 -1.1591 3.3448

JOB |

Energies

Energy Value Units
SCF Done: -2034.76530934 Eh
Zero-point correction 0.291296 Eh
Thermal correction to Energy 0.315102 Eh
Thermal correction to Enthalpy 0.316046 Eh
Thermal correction to Gibbs Free Energy 0.233272 Eh
Sum of electronic and zero-point Energies -2034.474013 Eh
Sum of electronic and thermal Energies -2034.450208 Eh
Sum of electronic and thermal Enthalpies -2034.449263 Eh
Sum of electronic and thermal Free Energies -2034.532038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0247 5.2403 -0.4137 8.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0992 -158.1377 -132.7542 -21.9812 2.7508 -1.2826

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