GENERAL INFO

Title: 000173547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 3 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: -760.060965788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8369 -1.0971 -0.5444 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6811 -53.5766 -68.2209 2.5964 -5.4514 1.8116

JOB |

Energies

Energy Value Units
SCF Done: -760.060916325 Eh
Zero-point correction 0.185318 Eh
Thermal correction to Energy 0.197073 Eh
Thermal correction to Enthalpy 0.198017 Eh
Thermal correction to Gibbs Free Energy 0.147003 Eh
Sum of electronic and zero-point Energies -759.875598 Eh
Sum of electronic and thermal Energies -759.863844 Eh
Sum of electronic and thermal Enthalpies -759.862899 Eh
Sum of electronic and thermal Free Energies -759.913913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6561 -1.3192 -0.1738 1.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4015 -56.9130 -65.6072 -1.0822 -6.7488 5.3128

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