GENERAL INFO

Title: 000276740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O3S
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: -1062.66652880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7247 -4.0671 3.0451 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4497 -104.0298 -91.3842 -4.2011 -10.1928 1.2527

JOB |

Energies

Energy Value Units
SCF Done: -1062.66657339 Eh
Zero-point correction 0.231777 Eh
Thermal correction to Energy 0.247903 Eh
Thermal correction to Enthalpy 0.248847 Eh
Thermal correction to Gibbs Free Energy 0.187952 Eh
Sum of electronic and zero-point Energies -1062.434797 Eh
Sum of electronic and thermal Energies -1062.418671 Eh
Sum of electronic and thermal Enthalpies -1062.417727 Eh
Sum of electronic and thermal Free Energies -1062.478622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1351 -4.1444 -2.6562 5.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0491 -103.8602 -94.2472 4.0558 -6.3838 -0.7018

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