GENERAL INFO

Title: 000106170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 N 4 O 5 S 1
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: -1724.84265409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0686 -4.8552 -1.2269 7.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6428 -164.6710 -181.9852 -31.8679 -15.0673 -4.9190

JOB |

Energies

Energy Value Units
SCF Done: -1724.84266746 Eh
Zero-point correction 0.320420 Eh
Thermal correction to Energy 0.347732 Eh
Thermal correction to Enthalpy 0.348676 Eh
Thermal correction to Gibbs Free Energy 0.257682 Eh
Sum of electronic and zero-point Energies -1724.522248 Eh
Sum of electronic and thermal Energies -1724.494936 Eh
Sum of electronic and thermal Enthalpies -1724.493991 Eh
Sum of electronic and thermal Free Energies -1724.584985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3135 4.5591 1.3234 7.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8133 -160.6630 -182.5823 29.1387 15.4163 -4.5022

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