GENERAL INFO

Title: 000031200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20380
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: -1519.13551039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9725 0.3917 0.4418 6.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2913 -97.9518 -121.9672 -1.6719 -1.6388 2.8996

JOB |

Energies

Energy Value Units
SCF Done: -1519.13547006 Eh
Zero-point correction 0.206678 Eh
Thermal correction to Energy 0.225985 Eh
Thermal correction to Enthalpy 0.226930 Eh
Thermal correction to Gibbs Free Energy 0.155663 Eh
Sum of electronic and zero-point Energies -1518.928793 Eh
Sum of electronic and thermal Energies -1518.909485 Eh
Sum of electronic and thermal Enthalpies -1518.908540 Eh
Sum of electronic and thermal Free Energies -1518.979807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9514 0.4157 -0.6845 6.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7394 -98.2428 -121.7146 2.3727 -1.4441 -3.6818

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