GENERAL INFO

Title: 000280414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2S
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: -1315.15490755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7404 5.5756 1.1541 5.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2040 -151.7384 -123.2650 11.0503 16.7749 -5.7517

JOB |

Energies

Energy Value Units
SCF Done: -1315.15487318 Eh
Zero-point correction 0.311227 Eh
Thermal correction to Energy 0.331619 Eh
Thermal correction to Enthalpy 0.332563 Eh
Thermal correction to Gibbs Free Energy 0.257715 Eh
Sum of electronic and zero-point Energies -1314.843646 Eh
Sum of electronic and thermal Energies -1314.823254 Eh
Sum of electronic and thermal Enthalpies -1314.822310 Eh
Sum of electronic and thermal Free Energies -1314.897158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3071 3.2307 4.5636 5.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5690 -132.1978 -143.2164 -19.7255 -7.4113 -10.9596

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