GENERAL INFO

Title: 000165167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 N 4 O 6 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: -2157.45009986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2912 0.7601 0.0142 4.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0270 -175.8499 -196.1961 16.6245 -31.8761 4.5313

JOB |

Energies

Energy Value Units
SCF Done: -2157.45010486 Eh
Zero-point correction 0.277563 Eh
Thermal correction to Energy 0.304251 Eh
Thermal correction to Enthalpy 0.305196 Eh
Thermal correction to Gibbs Free Energy 0.219075 Eh
Sum of electronic and zero-point Energies -2157.172542 Eh
Sum of electronic and thermal Energies -2157.145853 Eh
Sum of electronic and thermal Enthalpies -2157.144909 Eh
Sum of electronic and thermal Free Energies -2157.231030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2787 0.8267 -0.0496 4.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.2859 -175.4174 -196.7350 -14.9776 -32.5276 -4.1552

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