GENERAL INFO

Title: 000109241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 4 O 5 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: -1762.89458983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2883 0.1197 -1.5543 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1748 -183.8970 -177.6385 21.8661 2.7532 0.8207

JOB |

Energies

Energy Value Units
SCF Done: -1762.89455628 Eh
Zero-point correction 0.325799 Eh
Thermal correction to Energy 0.353421 Eh
Thermal correction to Enthalpy 0.354365 Eh
Thermal correction to Gibbs Free Energy 0.264594 Eh
Sum of electronic and zero-point Energies -1762.568757 Eh
Sum of electronic and thermal Energies -1762.541135 Eh
Sum of electronic and thermal Enthalpies -1762.540191 Eh
Sum of electronic and thermal Free Energies -1762.629962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2952 0.1236 1.5364 4.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1951 -183.0579 -178.0445 -22.0339 -0.2281 1.2197

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