GENERAL INFO

Title: 000202963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1461.06354650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7413 -1.0207 0.1371 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7372 -101.3732 -122.4317 12.5931 -2.2946 -5.0563

JOB |

Energies

Energy Value Units
SCF Done: -1461.06353548 Eh
Zero-point correction 0.200218 Eh
Thermal correction to Energy 0.217570 Eh
Thermal correction to Enthalpy 0.218514 Eh
Thermal correction to Gibbs Free Energy 0.153474 Eh
Sum of electronic and zero-point Energies -1460.863317 Eh
Sum of electronic and thermal Energies -1460.845966 Eh
Sum of electronic and thermal Enthalpies -1460.845022 Eh
Sum of electronic and thermal Free Energies -1460.910061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 0.9398 -0.0548 2.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1554 -102.8520 -122.4948 -13.1901 1.6294 -4.6098

Report data Creative Commons License
This HTML file Creative Commons License