GENERAL INFO

Title: 000267106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O3S
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: -1405.18113518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8798 3.6882 -2.7210 5.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6958 -124.5732 -151.7563 20.7254 -9.1677 -3.3318

JOB |

Energies

Energy Value Units
SCF Done: -1405.18121238 Eh
Zero-point correction 0.282505 Eh
Thermal correction to Energy 0.304196 Eh
Thermal correction to Enthalpy 0.305140 Eh
Thermal correction to Gibbs Free Energy 0.228397 Eh
Sum of electronic and zero-point Energies -1404.898708 Eh
Sum of electronic and thermal Energies -1404.877017 Eh
Sum of electronic and thermal Enthalpies -1404.876073 Eh
Sum of electronic and thermal Free Energies -1404.952816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5590 4.7805 2.0020 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3215 -135.9330 -151.6385 -15.8292 -4.1690 -2.8154

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