GENERAL INFO

Title: 000241192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N3S
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: -952.754295974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3505 5.4871 0.0738 5.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8585 -94.0772 -94.8614 -4.5551 -0.5007 0.6054

JOB |

Energies

Energy Value Units
SCF Done: -952.754303913 Eh
Zero-point correction 0.258236 Eh
Thermal correction to Energy 0.274937 Eh
Thermal correction to Enthalpy 0.275882 Eh
Thermal correction to Gibbs Free Energy 0.212173 Eh
Sum of electronic and zero-point Energies -952.496068 Eh
Sum of electronic and thermal Energies -952.479366 Eh
Sum of electronic and thermal Enthalpies -952.478422 Eh
Sum of electronic and thermal Free Energies -952.542131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4179 5.4582 0.0079 5.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7352 -93.7042 -94.8794 5.5318 0.0329 -0.0029

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