GENERAL INFO

Title: 000063855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 6 O 1 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: -1805.01602778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -3.0881 -1.7539 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0862 -210.8017 -198.5590 20.4087 1.8537 8.1660

JOB |

Energies

Energy Value Units
SCF Done: -1805.01593737 Eh
Zero-point correction 0.449253 Eh
Thermal correction to Energy 0.478431 Eh
Thermal correction to Enthalpy 0.479375 Eh
Thermal correction to Gibbs Free Energy 0.386608 Eh
Sum of electronic and zero-point Energies -1804.566684 Eh
Sum of electronic and thermal Energies -1804.537506 Eh
Sum of electronic and thermal Enthalpies -1804.536562 Eh
Sum of electronic and thermal Free Energies -1804.629330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5640 3.4010 0.8513 3.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7068 -197.3741 -203.1433 -21.4244 5.6609 7.1172

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