GENERAL INFO

Title: 000189951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1145.56988556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9827 1.6388 -1.2939 7.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4802 -117.6116 -102.4736 11.3831 -7.7921 -4.8022

JOB |

Energies

Energy Value Units
SCF Done: -1145.56986778 Eh
Zero-point correction 0.344351 Eh
Thermal correction to Energy 0.365788 Eh
Thermal correction to Enthalpy 0.366732 Eh
Thermal correction to Gibbs Free Energy 0.294265 Eh
Sum of electronic and zero-point Energies -1145.225517 Eh
Sum of electronic and thermal Energies -1145.204080 Eh
Sum of electronic and thermal Enthalpies -1145.203136 Eh
Sum of electronic and thermal Free Energies -1145.275603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8465 2.4510 -0.4875 7.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2817 -114.8906 -107.3779 15.1155 -3.5755 -8.4655

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