GENERAL INFO

Title: 000026927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1539.49927663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0207 -3.3401 -3.8121 5.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3869 -123.2648 -134.4948 6.8068 -10.8927 -0.0602

JOB |

Energies

Energy Value Units
SCF Done: -1539.49929734 Eh
Zero-point correction 0.252584 Eh
Thermal correction to Energy 0.274469 Eh
Thermal correction to Enthalpy 0.275413 Eh
Thermal correction to Gibbs Free Energy 0.197090 Eh
Sum of electronic and zero-point Energies -1539.246714 Eh
Sum of electronic and thermal Energies -1539.224828 Eh
Sum of electronic and thermal Enthalpies -1539.223884 Eh
Sum of electronic and thermal Free Energies -1539.302207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4677 -2.8499 -3.9441 5.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4119 -125.0967 -132.5698 7.8738 -8.9236 1.2198

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