GENERAL INFO

Title: 000239474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3S
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: -795.750788366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1197 -3.1955 -0.0100 3.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2598 -62.3287 -69.7420 7.8953 -0.0146 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -795.750776729 Eh
Zero-point correction 0.146606 Eh
Thermal correction to Energy 0.157594 Eh
Thermal correction to Enthalpy 0.158538 Eh
Thermal correction to Gibbs Free Energy 0.109637 Eh
Sum of electronic and zero-point Energies -795.604170 Eh
Sum of electronic and thermal Energies -795.593183 Eh
Sum of electronic and thermal Enthalpies -795.592239 Eh
Sum of electronic and thermal Free Energies -795.641140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2785 -3.1858 0.0134 3.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2009 -62.4624 -69.7418 -8.9040 -0.0142 -0.0240

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