GENERAL INFO

Title: 000213783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2S
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: -1162.95467852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6242 4.8380 4.7058 7.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4533 -122.9698 -120.0588 8.0413 2.4038 -7.9305

JOB |

Energies

Energy Value Units
SCF Done: -1162.95468479 Eh
Zero-point correction 0.290392 Eh
Thermal correction to Energy 0.308009 Eh
Thermal correction to Enthalpy 0.308953 Eh
Thermal correction to Gibbs Free Energy 0.242703 Eh
Sum of electronic and zero-point Energies -1162.664293 Eh
Sum of electronic and thermal Energies -1162.646676 Eh
Sum of electronic and thermal Enthalpies -1162.645732 Eh
Sum of electronic and thermal Free Energies -1162.711981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4890 -6.5455 1.8447 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5419 -127.8408 -113.1915 7.3968 2.7755 1.5138

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