GENERAL INFO

Title: 000178643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 4 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: -1561.67395543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7312 0.1936 -0.7415 2.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9730 -117.1185 -137.6118 10.9289 -4.9027 -8.4295

JOB |

Energies

Energy Value Units
SCF Done: -1561.67393675 Eh
Zero-point correction 0.285321 Eh
Thermal correction to Energy 0.306768 Eh
Thermal correction to Enthalpy 0.307712 Eh
Thermal correction to Gibbs Free Energy 0.232812 Eh
Sum of electronic and zero-point Energies -1561.388616 Eh
Sum of electronic and thermal Energies -1561.367169 Eh
Sum of electronic and thermal Enthalpies -1561.366225 Eh
Sum of electronic and thermal Free Energies -1561.441125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7272 -0.1566 -0.7596 2.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7358 -122.6915 -133.1604 9.2602 -8.5312 -11.1545

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