GENERAL INFO

Title: 000003077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2154
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: -799.302515585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 0.9239 0.9101 1.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4392 -68.1114 -75.8165 10.2211 -3.3973 2.0861

JOB |

Energies

Energy Value Units
SCF Done: -799.302552275 Eh
Zero-point correction 0.212930 Eh
Thermal correction to Energy 0.226442 Eh
Thermal correction to Enthalpy 0.227387 Eh
Thermal correction to Gibbs Free Energy 0.171177 Eh
Sum of electronic and zero-point Energies -799.089622 Eh
Sum of electronic and thermal Energies -799.076110 Eh
Sum of electronic and thermal Enthalpies -799.075166 Eh
Sum of electronic and thermal Free Energies -799.131375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4167 -0.7474 1.0923 1.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5643 -70.0935 -74.6728 10.6238 1.1313 -3.3460

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