GENERAL INFO

Title: 000292841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O4S2
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: -1916.17501811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -1.9017 3.8253 4.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0368 -174.1867 -155.6160 13.1594 6.3561 -11.5561

JOB |

Energies

Energy Value Units
SCF Done: -1916.17509838 Eh
Zero-point correction 0.291014 Eh
Thermal correction to Energy 0.315588 Eh
Thermal correction to Enthalpy 0.316532 Eh
Thermal correction to Gibbs Free Energy 0.234988 Eh
Sum of electronic and zero-point Energies -1915.884084 Eh
Sum of electronic and thermal Energies -1915.859510 Eh
Sum of electronic and thermal Enthalpies -1915.858566 Eh
Sum of electronic and thermal Free Energies -1915.940111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0128 4.2717 -0.0089 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4877 -152.2124 -173.2662 -0.0046 -21.6029 0.0006

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