GENERAL INFO

Title: 000113968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -838.567842559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2292 1.4595 1.4126 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7658 -72.3408 -79.9654 -2.9751 -4.9161 6.6174

JOB |

Energies

Energy Value Units
SCF Done: -838.567841435 Eh
Zero-point correction 0.241254 Eh
Thermal correction to Energy 0.255566 Eh
Thermal correction to Enthalpy 0.256510 Eh
Thermal correction to Gibbs Free Energy 0.198822 Eh
Sum of electronic and zero-point Energies -838.326587 Eh
Sum of electronic and thermal Energies -838.312276 Eh
Sum of electronic and thermal Enthalpies -838.311331 Eh
Sum of electronic and thermal Free Energies -838.369019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3503 0.0301 1.8890 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6284 -80.6289 -71.3073 2.9834 6.3656 -4.3752

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