GENERAL INFO

Title: 000237929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3OS
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: -1027.92693390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7201 -6.1437 2.2855 7.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6647 -90.2340 -99.4679 -25.2109 9.4801 -3.6237

JOB |

Energies

Energy Value Units
SCF Done: -1027.92690747 Eh
Zero-point correction 0.263626 Eh
Thermal correction to Energy 0.280102 Eh
Thermal correction to Enthalpy 0.281046 Eh
Thermal correction to Gibbs Free Energy 0.217249 Eh
Sum of electronic and zero-point Energies -1027.663282 Eh
Sum of electronic and thermal Energies -1027.646806 Eh
Sum of electronic and thermal Enthalpies -1027.645861 Eh
Sum of electronic and thermal Free Energies -1027.709658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9083 6.4734 0.0044 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9850 -86.0656 -100.7108 26.8156 -0.1179 -0.1342

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