GENERAL INFO

Title: 000068666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 4 O 5 S 3
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: -2522.18957559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6700 1.4597 0.7814 5.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8579 -179.2323 -202.4291 -12.3066 -2.3233 -10.3831

JOB |

Energies

Energy Value Units
SCF Done: -2522.18966060 Eh
Zero-point correction 0.348831 Eh
Thermal correction to Energy 0.379042 Eh
Thermal correction to Enthalpy 0.379986 Eh
Thermal correction to Gibbs Free Energy 0.281859 Eh
Sum of electronic and zero-point Energies -2521.840829 Eh
Sum of electronic and thermal Energies -2521.810619 Eh
Sum of electronic and thermal Enthalpies -2521.809675 Eh
Sum of electronic and thermal Free Energies -2521.907802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6691 1.3410 -0.9750 5.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2932 -181.3234 -200.7022 14.1820 -0.1293 11.0449

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