GENERAL INFO

Title: 000109842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 7 O 6 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: -2118.00922631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9236 -0.3783 -1.1321 9.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4579 -201.3055 -225.6228 -43.0813 -8.8124 -11.3976

JOB |

Energies

Energy Value Units
SCF Done: -2118.00917818 Eh
Zero-point correction 0.394197 Eh
Thermal correction to Energy 0.428306 Eh
Thermal correction to Enthalpy 0.429250 Eh
Thermal correction to Gibbs Free Energy 0.322958 Eh
Sum of electronic and zero-point Energies -2117.614981 Eh
Sum of electronic and thermal Energies -2117.580872 Eh
Sum of electronic and thermal Enthalpies -2117.579928 Eh
Sum of electronic and thermal Free Energies -2117.686220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9127 0.1568 1.2761 9.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9618 -197.9127 -228.9579 39.6933 14.4633 -6.3260

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