GENERAL INFO

Title: 000077876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1 O 1 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: -1735.57716573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6598 -3.6571 3.0061 5.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0762 -126.7846 -124.4186 0.4550 4.1944 14.9129

JOB |

Energies

Energy Value Units
SCF Done: -1735.57721181 Eh
Zero-point correction 0.299779 Eh
Thermal correction to Energy 0.321477 Eh
Thermal correction to Enthalpy 0.322421 Eh
Thermal correction to Gibbs Free Energy 0.243857 Eh
Sum of electronic and zero-point Energies -1735.277433 Eh
Sum of electronic and thermal Energies -1735.255735 Eh
Sum of electronic and thermal Enthalpies -1735.254790 Eh
Sum of electronic and thermal Free Energies -1735.333355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3153 1.2591 2.2263 5.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8014 -125.7756 -120.4166 3.5207 12.4529 2.0792

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