GENERAL INFO

Title: 000194328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2 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: -987.686385364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4141 -2.5547 1.4757 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9389 -94.1106 -78.6294 10.0855 1.2989 -1.2133

JOB |

Energies

Energy Value Units
SCF Done: -987.686421471 Eh
Zero-point correction 0.226067 Eh
Thermal correction to Energy 0.241945 Eh
Thermal correction to Enthalpy 0.242889 Eh
Thermal correction to Gibbs Free Energy 0.180352 Eh
Sum of electronic and zero-point Energies -987.460354 Eh
Sum of electronic and thermal Energies -987.444477 Eh
Sum of electronic and thermal Enthalpies -987.443533 Eh
Sum of electronic and thermal Free Energies -987.506070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7166 -2.0718 -1.5018 4.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1677 -90.6933 -78.6121 -12.0771 0.6430 0.9635

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