GENERAL INFO

Title: 000070662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1483.26565255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1945 -3.1037 -2.0020 6.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3004 -113.8604 -118.4817 -10.1729 5.4085 0.4545

JOB |

Energies

Energy Value Units
SCF Done: -1483.26553586 Eh
Zero-point correction 0.231512 Eh
Thermal correction to Energy 0.250588 Eh
Thermal correction to Enthalpy 0.251532 Eh
Thermal correction to Gibbs Free Energy 0.180184 Eh
Sum of electronic and zero-point Energies -1483.034024 Eh
Sum of electronic and thermal Energies -1483.014948 Eh
Sum of electronic and thermal Enthalpies -1483.014004 Eh
Sum of electronic and thermal Free Energies -1483.085352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8693 0.2288 -2.4728 6.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9039 -107.8653 -117.1691 -1.1174 2.6447 1.7112

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