GENERAL INFO

Title: 000113962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -799.281516043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5558 -1.0123 -1.3835 3.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4122 -69.3524 -69.9955 0.1263 0.6574 -1.0350

JOB |

Energies

Energy Value Units
SCF Done: -799.281498572 Eh
Zero-point correction 0.212664 Eh
Thermal correction to Energy 0.226587 Eh
Thermal correction to Enthalpy 0.227531 Eh
Thermal correction to Gibbs Free Energy 0.170293 Eh
Sum of electronic and zero-point Energies -799.068835 Eh
Sum of electronic and thermal Energies -799.054912 Eh
Sum of electronic and thermal Enthalpies -799.053967 Eh
Sum of electronic and thermal Free Energies -799.111205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5985 1.3851 -0.8953 3.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6683 -70.0668 -68.9844 0.2888 -0.2411 0.7815

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