GENERAL INFO

Title: 000175650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 1 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: -1067.14394616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7924 0.3301 0.0730 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2103 -109.9372 -106.7622 -12.5944 -1.7523 0.0632

JOB |

Energies

Energy Value Units
SCF Done: -1067.14394801 Eh
Zero-point correction 0.289629 Eh
Thermal correction to Energy 0.308450 Eh
Thermal correction to Enthalpy 0.309394 Eh
Thermal correction to Gibbs Free Energy 0.242071 Eh
Sum of electronic and zero-point Energies -1066.854319 Eh
Sum of electronic and thermal Energies -1066.835498 Eh
Sum of electronic and thermal Enthalpies -1066.834554 Eh
Sum of electronic and thermal Free Energies -1066.901877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7952 0.2728 -0.0828 5.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5860 -110.2767 -106.7552 11.3618 -1.7195 -0.0983

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