GENERAL INFO

Title: 000060545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1686.92016036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8292 0.0777 0.2136 5.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1211 -167.8125 -177.1561 -10.5463 -20.0452 -4.6182

JOB |

Energies

Energy Value Units
SCF Done: -1686.92011680 Eh
Zero-point correction 0.318416 Eh
Thermal correction to Energy 0.344671 Eh
Thermal correction to Enthalpy 0.345616 Eh
Thermal correction to Gibbs Free Energy 0.254824 Eh
Sum of electronic and zero-point Energies -1686.601700 Eh
Sum of electronic and thermal Energies -1686.575445 Eh
Sum of electronic and thermal Enthalpies -1686.574501 Eh
Sum of electronic and thermal Free Energies -1686.665293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7563 0.7625 -0.5500 5.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9982 -171.3453 -168.2833 18.4817 -8.0912 3.5347

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