GENERAL INFO

Title: 000149065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 O 5 S 2
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: -2028.33010031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4437 3.7389 1.5146 4.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1125 -179.4637 -177.5133 28.2784 19.6502 -2.6624

JOB |

Energies

Energy Value Units
SCF Done: -2028.33004666 Eh
Zero-point correction 0.278918 Eh
Thermal correction to Energy 0.305513 Eh
Thermal correction to Enthalpy 0.306458 Eh
Thermal correction to Gibbs Free Energy 0.218292 Eh
Sum of electronic and zero-point Energies -2028.051129 Eh
Sum of electronic and thermal Energies -2028.024533 Eh
Sum of electronic and thermal Enthalpies -2028.023589 Eh
Sum of electronic and thermal Free Energies -2028.111755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 3.8201 -0.9875 4.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8302 -172.1609 -175.1237 -26.8602 13.8522 -1.0586

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