GENERAL INFO

Title: 000018763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13304
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: -1519.13397737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5122 -3.3450 2.9877 7.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4861 -119.9603 -107.7134 -3.4157 2.0315 -1.4703

JOB |

Energies

Energy Value Units
SCF Done: -1519.13395004 Eh
Zero-point correction 0.205267 Eh
Thermal correction to Energy 0.225019 Eh
Thermal correction to Enthalpy 0.225963 Eh
Thermal correction to Gibbs Free Energy 0.152737 Eh
Sum of electronic and zero-point Energies -1518.928683 Eh
Sum of electronic and thermal Energies -1518.908931 Eh
Sum of electronic and thermal Enthalpies -1518.907987 Eh
Sum of electronic and thermal Free Energies -1518.981213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7223 4.1502 0.3148 7.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7659 -114.8615 -112.3643 -5.3053 0.5753 6.3196

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