GENERAL INFO

Title: 000178424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1802.06995876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4041 -7.0114 -2.8901 8.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1105 -211.9152 -176.7346 25.0006 8.2816 -0.6468

JOB |

Energies

Energy Value Units
SCF Done: -1802.06979815 Eh
Zero-point correction 0.345596 Eh
Thermal correction to Energy 0.372261 Eh
Thermal correction to Enthalpy 0.373205 Eh
Thermal correction to Gibbs Free Energy 0.282152 Eh
Sum of electronic and zero-point Energies -1801.724202 Eh
Sum of electronic and thermal Energies -1801.697537 Eh
Sum of electronic and thermal Enthalpies -1801.696593 Eh
Sum of electronic and thermal Free Energies -1801.787646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3135 6.2065 -3.1836 8.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0134 -203.2854 -177.5391 27.5123 -9.6239 1.0731

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