GENERAL INFO

Title: 000089505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 5 O 4 S 2
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: -2063.70625223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5165 -0.8700 -3.2533 3.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7829 -175.8099 -186.4516 24.9598 -5.1831 -17.3934

JOB |

Energies

Energy Value Units
SCF Done: -2063.70623400 Eh
Zero-point correction 0.304743 Eh
Thermal correction to Energy 0.332732 Eh
Thermal correction to Enthalpy 0.333676 Eh
Thermal correction to Gibbs Free Energy 0.241678 Eh
Sum of electronic and zero-point Energies -2063.401491 Eh
Sum of electronic and thermal Energies -2063.373502 Eh
Sum of electronic and thermal Enthalpies -2063.372558 Eh
Sum of electronic and thermal Free Energies -2063.464556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4967 1.5773 2.9859 3.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8147 -161.5741 -197.3107 -19.7572 15.0485 -3.8916

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