GENERAL INFO

Title: 000262055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NOS
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: -956.525455336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 -2.2323 -0.2321 2.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2744 -96.2087 -92.4145 -3.6460 -0.1591 4.0140

JOB |

Energies

Energy Value Units
SCF Done: -956.525436247 Eh
Zero-point correction 0.258186 Eh
Thermal correction to Energy 0.273227 Eh
Thermal correction to Enthalpy 0.274171 Eh
Thermal correction to Gibbs Free Energy 0.216222 Eh
Sum of electronic and zero-point Energies -956.267251 Eh
Sum of electronic and thermal Energies -956.252209 Eh
Sum of electronic and thermal Enthalpies -956.251265 Eh
Sum of electronic and thermal Free Energies -956.309215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9862 2.1206 -0.2716 2.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0264 -95.2193 -91.9626 -4.1414 0.3112 -4.2714

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