GENERAL INFO

Title: 000146342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1143.21814751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3570 -0.8742 -4.1287 6.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0791 -111.1572 -114.1323 -2.7140 -8.5584 -5.6847

JOB |

Energies

Energy Value Units
SCF Done: -1143.21817841 Eh
Zero-point correction 0.304489 Eh
Thermal correction to Energy 0.322904 Eh
Thermal correction to Enthalpy 0.323849 Eh
Thermal correction to Gibbs Free Energy 0.255853 Eh
Sum of electronic and zero-point Energies -1142.913689 Eh
Sum of electronic and thermal Energies -1142.895274 Eh
Sum of electronic and thermal Enthalpies -1142.894330 Eh
Sum of electronic and thermal Free Energies -1142.962325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4209 -0.6148 4.0923 6.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8088 -111.0207 -113.3938 0.3345 -8.8177 4.3074

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