GENERAL INFO

Title: 000243380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3S
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: -1390.27268640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4122 3.2445 4.9012 6.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1955 -128.8506 -146.6462 4.7799 -3.8566 -11.6259

JOB |

Energies

Energy Value Units
SCF Done: -1390.27274792 Eh
Zero-point correction 0.312994 Eh
Thermal correction to Energy 0.336275 Eh
Thermal correction to Enthalpy 0.337220 Eh
Thermal correction to Gibbs Free Energy 0.257704 Eh
Sum of electronic and zero-point Energies -1389.959754 Eh
Sum of electronic and thermal Energies -1389.936473 Eh
Sum of electronic and thermal Enthalpies -1389.935528 Eh
Sum of electronic and thermal Free Energies -1390.015044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2721 1.3013 6.2719 6.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2790 -123.1742 -152.1008 6.4406 0.3567 -1.0753

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