GENERAL INFO

Title: 000028899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -799.681573587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9153 -0.1353 -0.7089 7.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3793 -56.8229 -65.1595 -9.7593 -3.7198 3.7854

JOB |

Energies

Energy Value Units
SCF Done: -799.681614181 Eh
Zero-point correction 0.227442 Eh
Thermal correction to Energy 0.240712 Eh
Thermal correction to Enthalpy 0.241656 Eh
Thermal correction to Gibbs Free Energy 0.187057 Eh
Sum of electronic and zero-point Energies -799.454173 Eh
Sum of electronic and thermal Energies -799.440902 Eh
Sum of electronic and thermal Enthalpies -799.439958 Eh
Sum of electronic and thermal Free Energies -799.494557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9248 -0.4309 1.6701 8.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6943 -65.4952 -58.6293 1.4921 -6.6355 -3.0475

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