GENERAL INFO

Title: 000027738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18316
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: -799.301231367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9919 -1.5096 0.2224 1.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1524 -69.6641 -70.7773 1.8545 6.2478 3.5170

JOB |

Energies

Energy Value Units
SCF Done: -799.301216025 Eh
Zero-point correction 0.217312 Eh
Thermal correction to Energy 0.229161 Eh
Thermal correction to Enthalpy 0.230105 Eh
Thermal correction to Gibbs Free Energy 0.178270 Eh
Sum of electronic and zero-point Energies -799.083904 Eh
Sum of electronic and thermal Energies -799.072055 Eh
Sum of electronic and thermal Enthalpies -799.071111 Eh
Sum of electronic and thermal Free Energies -799.122946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0185 1.4680 0.3463 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8203 -68.6275 -71.5266 2.3211 -5.9023 -3.3522

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