GENERAL INFO

Title: 000106080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 O 3 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: -1645.92722829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5214 0.6590 -2.4089 9.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5256 -182.4146 -163.5150 56.0540 22.8746 0.8714

JOB |

Energies

Energy Value Units
SCF Done: -1645.92717642 Eh
Zero-point correction 0.319759 Eh
Thermal correction to Energy 0.345685 Eh
Thermal correction to Enthalpy 0.346629 Eh
Thermal correction to Gibbs Free Energy 0.257684 Eh
Sum of electronic and zero-point Energies -1645.607418 Eh
Sum of electronic and thermal Energies -1645.581491 Eh
Sum of electronic and thermal Enthalpies -1645.580547 Eh
Sum of electronic and thermal Free Energies -1645.669492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5592 0.3358 -2.3337 9.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3685 -178.7563 -166.4368 60.4996 -1.3428 -6.4032

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