GENERAL INFO

Title: 000161356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -1445.27358764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 -4.5018 -0.2499 4.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7738 -105.5052 -118.8683 13.0997 -0.6791 -3.0337

JOB |

Energies

Energy Value Units
SCF Done: -1445.27349809 Eh
Zero-point correction 0.225063 Eh
Thermal correction to Energy 0.244486 Eh
Thermal correction to Enthalpy 0.245430 Eh
Thermal correction to Gibbs Free Energy 0.174042 Eh
Sum of electronic and zero-point Energies -1445.048435 Eh
Sum of electronic and thermal Energies -1445.029012 Eh
Sum of electronic and thermal Enthalpies -1445.028068 Eh
Sum of electronic and thermal Free Energies -1445.099456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 -4.4983 -0.3219 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2753 -105.2425 -118.7891 14.9471 -1.9362 -2.9369

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