GENERAL INFO

Title: 000284768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2S
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: -858.115273534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7236 1.2267 -0.2850 1.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3266 -80.2517 -79.5956 -3.2026 -2.6817 -2.2948

JOB |

Energies

Energy Value Units
SCF Done: -858.115304982 Eh
Zero-point correction 0.214738 Eh
Thermal correction to Energy 0.227391 Eh
Thermal correction to Enthalpy 0.228335 Eh
Thermal correction to Gibbs Free Energy 0.173595 Eh
Sum of electronic and zero-point Energies -857.900567 Eh
Sum of electronic and thermal Energies -857.887914 Eh
Sum of electronic and thermal Enthalpies -857.886970 Eh
Sum of electronic and thermal Free Energies -857.941710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 1.1779 0.3066 1.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8963 -78.2046 -81.4710 -1.8986 -3.8520 -1.8335

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