GENERAL INFO

Title: 000121247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92635
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: -2034.87926101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8230 2.5720 -0.2188 9.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4901 -126.5633 -152.2145 -10.4641 1.0132 2.7507

JOB |

Energies

Energy Value Units
SCF Done: -2034.87921487 Eh
Zero-point correction 0.291492 Eh
Thermal correction to Energy 0.316606 Eh
Thermal correction to Enthalpy 0.317550 Eh
Thermal correction to Gibbs Free Energy 0.232151 Eh
Sum of electronic and zero-point Energies -2034.587723 Eh
Sum of electronic and thermal Energies -2034.562609 Eh
Sum of electronic and thermal Enthalpies -2034.561665 Eh
Sum of electronic and thermal Free Energies -2034.647064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7898 2.6737 -0.3166 9.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2214 -127.9208 -151.6279 12.4337 1.0036 -4.3889

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