GENERAL INFO

Title: 000090153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 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: -784.465208916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1269 -1.3965 -0.0231 2.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5131 -76.8000 -66.3088 10.4172 -4.3211 1.9704

JOB |

Energies

Energy Value Units
SCF Done: -784.465154244 Eh
Zero-point correction 0.244893 Eh
Thermal correction to Energy 0.259079 Eh
Thermal correction to Enthalpy 0.260023 Eh
Thermal correction to Gibbs Free Energy 0.203521 Eh
Sum of electronic and zero-point Energies -784.220261 Eh
Sum of electronic and thermal Energies -784.206075 Eh
Sum of electronic and thermal Enthalpies -784.205131 Eh
Sum of electronic and thermal Free Energies -784.261633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0236 -1.5402 -0.0856 2.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2670 -75.3251 -66.9930 -9.9016 -5.7832 -2.7631

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