GENERAL INFO

Title: 000054853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -1225.31833647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 -0.0959 -0.1266 1.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3834 -122.1068 -128.7330 -3.0393 9.1503 -0.7710

JOB |

Energies

Energy Value Units
SCF Done: -1225.31832037 Eh
Zero-point correction 0.344607 Eh
Thermal correction to Energy 0.364764 Eh
Thermal correction to Enthalpy 0.365708 Eh
Thermal correction to Gibbs Free Energy 0.293520 Eh
Sum of electronic and zero-point Energies -1224.973714 Eh
Sum of electronic and thermal Energies -1224.953557 Eh
Sum of electronic and thermal Enthalpies -1224.952612 Eh
Sum of electronic and thermal Free Energies -1225.024800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0721 -0.0592 0.1530 1.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1458 -121.8447 -128.5268 3.5921 8.7688 0.5664

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