GENERAL INFO

Title: 000198109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 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: -1500.50812341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2069 1.5066 0.5506 2.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6058 -98.1617 -123.2839 7.3504 0.1607 -1.1850

JOB |

Energies

Energy Value Units
SCF Done: -1500.50803882 Eh
Zero-point correction 0.240742 Eh
Thermal correction to Energy 0.260977 Eh
Thermal correction to Enthalpy 0.261921 Eh
Thermal correction to Gibbs Free Energy 0.189344 Eh
Sum of electronic and zero-point Energies -1500.267297 Eh
Sum of electronic and thermal Energies -1500.247062 Eh
Sum of electronic and thermal Enthalpies -1500.246118 Eh
Sum of electronic and thermal Free Energies -1500.318695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0755 -1.6561 -0.6208 2.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2983 -98.8374 -123.0391 -6.5432 1.8242 -2.4204

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