GENERAL INFO

Title: 000245763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NS
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: -958.727113833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3587 1.7007 1.1161 2.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1486 -98.0199 -100.3953 1.8536 1.2035 -1.1741

JOB |

Energies

Energy Value Units
SCF Done: -958.727075122 Eh
Zero-point correction 0.290132 Eh
Thermal correction to Energy 0.304708 Eh
Thermal correction to Enthalpy 0.305652 Eh
Thermal correction to Gibbs Free Energy 0.246632 Eh
Sum of electronic and zero-point Energies -958.436943 Eh
Sum of electronic and thermal Energies -958.422367 Eh
Sum of electronic and thermal Enthalpies -958.421423 Eh
Sum of electronic and thermal Free Energies -958.480443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 -1.7517 1.1689 2.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4180 -97.7171 -100.3544 1.9888 0.8053 1.5589

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