GENERAL INFO

Title: 000217083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N2O3PS3
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: -2144.00934546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2761 0.8199 -2.3986 2.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9581 -124.2966 -133.6779 8.7297 6.5785 -9.4110

JOB |

Energies

Energy Value Units
SCF Done: -2144.00929914 Eh
Zero-point correction 0.203937 Eh
Thermal correction to Energy 0.225252 Eh
Thermal correction to Enthalpy 0.226196 Eh
Thermal correction to Gibbs Free Energy 0.147396 Eh
Sum of electronic and zero-point Energies -2143.805362 Eh
Sum of electronic and thermal Energies -2143.784047 Eh
Sum of electronic and thermal Enthalpies -2143.783103 Eh
Sum of electronic and thermal Free Energies -2143.861903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 0.6254 -2.4575 2.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2933 -125.8262 -131.5392 9.7548 5.8898 -9.6538

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