GENERAL INFO

Title: 000113992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87325
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: -799.319762766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5508 2.0716 -0.1674 2.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8170 -70.2994 -71.2200 2.3699 3.8901 3.1575

JOB |

Energies

Energy Value Units
SCF Done: -799.319757144 Eh
Zero-point correction 0.214039 Eh
Thermal correction to Energy 0.227762 Eh
Thermal correction to Enthalpy 0.228706 Eh
Thermal correction to Gibbs Free Energy 0.171744 Eh
Sum of electronic and zero-point Energies -799.105718 Eh
Sum of electronic and thermal Energies -799.091996 Eh
Sum of electronic and thermal Enthalpies -799.091051 Eh
Sum of electronic and thermal Free Energies -799.148013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4949 -2.0414 0.4584 2.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3734 -72.6293 -69.6941 1.0937 -4.6185 -2.6045

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