GENERAL INFO

Title: 000291552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181819
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: -1916.17007631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4004 -4.0012 2.2526 6.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5509 -116.2538 -140.9512 25.5144 2.4298 41.7686

JOB |

Energies

Energy Value Units
SCF Done: -1916.17006040 Eh
Zero-point correction 0.289644 Eh
Thermal correction to Energy 0.315113 Eh
Thermal correction to Enthalpy 0.316057 Eh
Thermal correction to Gibbs Free Energy 0.231307 Eh
Sum of electronic and zero-point Energies -1915.880416 Eh
Sum of electronic and thermal Energies -1915.854948 Eh
Sum of electronic and thermal Enthalpies -1915.854003 Eh
Sum of electronic and thermal Free Energies -1915.938754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8212 4.2111 -3.8413 6.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7047 -171.7255 -176.6419 1.5171 -0.5266 -12.7361

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