GENERAL INFO

Title: 000164993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 O 5 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: -1519.13998583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4236 -0.9553 0.8639 7.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0832 -98.2835 -122.2728 6.4073 -2.6430 -0.9948

JOB |

Energies

Energy Value Units
SCF Done: -1519.13994807 Eh
Zero-point correction 0.207183 Eh
Thermal correction to Energy 0.226350 Eh
Thermal correction to Enthalpy 0.227294 Eh
Thermal correction to Gibbs Free Energy 0.155417 Eh
Sum of electronic and zero-point Energies -1518.932765 Eh
Sum of electronic and thermal Energies -1518.913598 Eh
Sum of electronic and thermal Enthalpies -1518.912654 Eh
Sum of electronic and thermal Free Energies -1518.984531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4248 -0.6755 -1.0845 7.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9035 -98.1753 -121.9651 -5.9169 -2.6289 2.3569

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