GENERAL INFO

Title: 000205855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N2O4PS
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: -1423.20161664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6479 -0.9974 0.0097 4.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2419 -88.5513 -113.0282 -2.1419 5.8956 0.7676

JOB |

Energies

Energy Value Units
SCF Done: -1423.20163325 Eh
Zero-point correction 0.207929 Eh
Thermal correction to Energy 0.226392 Eh
Thermal correction to Enthalpy 0.227336 Eh
Thermal correction to Gibbs Free Energy 0.159102 Eh
Sum of electronic and zero-point Energies -1422.993704 Eh
Sum of electronic and thermal Energies -1422.975241 Eh
Sum of electronic and thermal Enthalpies -1422.974297 Eh
Sum of electronic and thermal Free Energies -1423.042531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7857 -2.8545 -0.3541 4.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4032 -87.6350 -113.2690 -6.3623 -0.5360 -3.1153

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