GENERAL INFO

Title: 000002615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 6 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: -2308.69538564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9718 -0.7747 4.2061 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4519 -211.6630 -208.4229 23.0199 -6.9660 12.8140

JOB |

Energies

Energy Value Units
SCF Done: -2308.69525673 Eh
Zero-point correction 0.361465 Eh
Thermal correction to Energy 0.393058 Eh
Thermal correction to Enthalpy 0.394002 Eh
Thermal correction to Gibbs Free Energy 0.292580 Eh
Sum of electronic and zero-point Energies -2308.333792 Eh
Sum of electronic and thermal Energies -2308.302199 Eh
Sum of electronic and thermal Enthalpies -2308.301255 Eh
Sum of electronic and thermal Free Energies -2308.402676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1089 4.1033 1.0830 4.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3050 -217.2305 -200.9451 16.7996 -18.7304 8.9922

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