GENERAL INFO

Title: 000112432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 4 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: -1611.70626310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8506 2.6504 0.1636 3.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8756 -171.4689 -162.9752 -53.6955 -20.1596 9.1909

JOB |

Energies

Energy Value Units
SCF Done: -1611.70624682 Eh
Zero-point correction 0.312518 Eh
Thermal correction to Energy 0.338364 Eh
Thermal correction to Enthalpy 0.339308 Eh
Thermal correction to Gibbs Free Energy 0.253545 Eh
Sum of electronic and zero-point Energies -1611.393729 Eh
Sum of electronic and thermal Energies -1611.367883 Eh
Sum of electronic and thermal Enthalpies -1611.366939 Eh
Sum of electronic and thermal Free Energies -1611.452702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4255 2.8665 1.0389 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3952 -140.9578 -172.9568 61.8782 7.1706 -8.8395

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