GENERAL INFO

Title: 000216951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3S
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: -798.120375223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1926 -0.7125 0.4558 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3646 -72.8407 -68.2769 1.0448 -4.0806 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -798.120360094 Eh
Zero-point correction 0.193781 Eh
Thermal correction to Energy 0.205668 Eh
Thermal correction to Enthalpy 0.206612 Eh
Thermal correction to Gibbs Free Energy 0.154455 Eh
Sum of electronic and zero-point Energies -797.926579 Eh
Sum of electronic and thermal Energies -797.914692 Eh
Sum of electronic and thermal Enthalpies -797.913748 Eh
Sum of electronic and thermal Free Energies -797.965905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 0.6605 0.3999 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7491 -72.7004 -68.4388 0.4327 3.8181 0.0332

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