GENERAL INFO

Title: 000217964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3S
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: -1391.71018104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7617 1.8238 1.4873 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3234 -142.7791 -144.6427 3.4887 -7.6969 -4.5907

JOB |

Energies

Energy Value Units
SCF Done: -1391.71015161 Eh
Zero-point correction 0.340405 Eh
Thermal correction to Energy 0.362493 Eh
Thermal correction to Enthalpy 0.363437 Eh
Thermal correction to Gibbs Free Energy 0.284469 Eh
Sum of electronic and zero-point Energies -1391.369747 Eh
Sum of electronic and thermal Energies -1391.347659 Eh
Sum of electronic and thermal Enthalpies -1391.346715 Eh
Sum of electronic and thermal Free Energies -1391.425683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 1.5938 1.3132 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5561 -143.6351 -143.5239 -3.7216 -9.2062 -2.0123

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