GENERAL INFO

Title: 000190308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1541.95721158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 -2.1801 -3.7455 4.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2295 -118.2718 -130.8537 -1.9705 -3.3192 -2.1408

JOB |

Energies

Energy Value Units
SCF Done: -1541.95725882 Eh
Zero-point correction 0.296847 Eh
Thermal correction to Energy 0.320052 Eh
Thermal correction to Enthalpy 0.320997 Eh
Thermal correction to Gibbs Free Energy 0.240315 Eh
Sum of electronic and zero-point Energies -1541.660412 Eh
Sum of electronic and thermal Energies -1541.637206 Eh
Sum of electronic and thermal Enthalpies -1541.636262 Eh
Sum of electronic and thermal Free Energies -1541.716944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6132 3.7229 2.2933 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3897 -121.1361 -125.5236 2.8919 1.8283 -5.3999

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