GENERAL INFO

Title: 000045402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -936.672969045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 0.9235 0.5483 1.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6297 -98.7892 -90.6527 5.0015 -0.4747 -4.7161

JOB |

Energies

Energy Value Units
SCF Done: -936.673018073 Eh
Zero-point correction 0.273693 Eh
Thermal correction to Energy 0.287976 Eh
Thermal correction to Enthalpy 0.288921 Eh
Thermal correction to Gibbs Free Energy 0.231807 Eh
Sum of electronic and zero-point Energies -936.399325 Eh
Sum of electronic and thermal Energies -936.385042 Eh
Sum of electronic and thermal Enthalpies -936.384097 Eh
Sum of electronic and thermal Free Energies -936.441212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7231 -0.8585 -0.6538 1.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8165 -97.7204 -91.4328 -4.9497 0.2405 -5.6138

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