GENERAL INFO

Title: 000113974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 3 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: -1144.20979363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3816 -1.3726 -1.8193 2.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1485 -118.7805 -112.4563 1.7717 9.2508 -2.5116

JOB |

Energies

Energy Value Units
SCF Done: -1144.20984989 Eh
Zero-point correction 0.310730 Eh
Thermal correction to Energy 0.330401 Eh
Thermal correction to Enthalpy 0.331346 Eh
Thermal correction to Gibbs Free Energy 0.260376 Eh
Sum of electronic and zero-point Energies -1143.899120 Eh
Sum of electronic and thermal Energies -1143.879448 Eh
Sum of electronic and thermal Enthalpies -1143.878504 Eh
Sum of electronic and thermal Free Energies -1143.949473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 -1.8857 1.2144 2.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0492 -119.6062 -113.8774 -4.6506 5.7802 0.6779

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