GENERAL INFO

Title: 000235596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O5S
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: -1538.27113610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5266 -9.3724 1.8121 12.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3856 -132.8425 -162.4375 9.6231 -3.7731 5.0145

JOB |

Energies

Energy Value Units
SCF Done: -1538.27106420 Eh
Zero-point correction 0.280593 Eh
Thermal correction to Energy 0.303704 Eh
Thermal correction to Enthalpy 0.304648 Eh
Thermal correction to Gibbs Free Energy 0.226843 Eh
Sum of electronic and zero-point Energies -1537.990471 Eh
Sum of electronic and thermal Energies -1537.967360 Eh
Sum of electronic and thermal Enthalpies -1537.966416 Eh
Sum of electronic and thermal Free Energies -1538.044222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4083 8.5795 1.3056 12.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7895 -128.8936 -161.9201 8.3610 4.3802 -5.8034

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