GENERAL INFO

Title: 000243382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147754
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: -1390.29237518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5469 1.5107 1.5605 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3333 -137.1214 -143.1041 -0.2141 14.8613 -6.0432

JOB |

Energies

Energy Value Units
SCF Done: -1390.29237750 Eh
Zero-point correction 0.312416 Eh
Thermal correction to Energy 0.335275 Eh
Thermal correction to Enthalpy 0.336219 Eh
Thermal correction to Gibbs Free Energy 0.256838 Eh
Sum of electronic and zero-point Energies -1389.979962 Eh
Sum of electronic and thermal Energies -1389.957102 Eh
Sum of electronic and thermal Enthalpies -1389.956158 Eh
Sum of electronic and thermal Free Energies -1390.035540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 0.2839 -2.2914 2.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8720 -134.3523 -148.9193 6.7455 7.1856 -1.4582

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