GENERAL INFO

Title: 000211304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3OS
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: -1218.17576173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4308 1.5917 -0.0638 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3333 -135.5649 -125.1270 -1.0033 0.9895 -2.2100

JOB |

Energies

Energy Value Units
SCF Done: -1218.17569062 Eh
Zero-point correction 0.296652 Eh
Thermal correction to Energy 0.313707 Eh
Thermal correction to Enthalpy 0.314651 Eh
Thermal correction to Gibbs Free Energy 0.249311 Eh
Sum of electronic and zero-point Energies -1217.879039 Eh
Sum of electronic and thermal Energies -1217.861983 Eh
Sum of electronic and thermal Enthalpies -1217.861039 Eh
Sum of electronic and thermal Free Energies -1217.926379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4417 1.4637 0.5819 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5195 -135.6214 -124.8612 1.1902 1.2127 -1.3003

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