GENERAL INFO

Title: 000135661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 4 O 2 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: -1770.65928688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1773 -0.9674 -8.8030 9.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.8155 -183.9548 -203.7243 -8.9477 47.1497 9.9886

JOB |

Energies

Energy Value Units
SCF Done: -1770.65922242 Eh
Zero-point correction 0.440967 Eh
Thermal correction to Energy 0.471136 Eh
Thermal correction to Enthalpy 0.472080 Eh
Thermal correction to Gibbs Free Energy 0.377136 Eh
Sum of electronic and zero-point Energies -1770.218255 Eh
Sum of electronic and thermal Energies -1770.188086 Eh
Sum of electronic and thermal Enthalpies -1770.187142 Eh
Sum of electronic and thermal Free Energies -1770.282086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5959 -5.4286 6.7921 9.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6387 -178.3764 -206.9879 -11.5191 41.0600 1.9989

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