GENERAL INFO

Title: 000090876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 O 12 S 2
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: -2720.10781618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5715 -2.7576 -9.1638 14.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6042 -232.2965 -260.8802 36.3924 -19.7767 11.5715

JOB |

Energies

Energy Value Units
SCF Done: -2720.10779080 Eh
Zero-point correction 0.357063 Eh
Thermal correction to Energy 0.393759 Eh
Thermal correction to Enthalpy 0.394703 Eh
Thermal correction to Gibbs Free Energy 0.280587 Eh
Sum of electronic and zero-point Energies -2719.750728 Eh
Sum of electronic and thermal Energies -2719.714032 Eh
Sum of electronic and thermal Enthalpies -2719.713088 Eh
Sum of electronic and thermal Free Energies -2719.827204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3199 2.1374 -8.4029 14.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1007 -222.1907 -265.6304 32.8727 21.4312 -5.2832

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