GENERAL INFO

Title: 000039226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26453
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: -2308.69219557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4294 1.6868 -3.7789 4.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7100 -183.0119 -227.5823 3.7037 17.0278 6.0042

JOB |

Energies

Energy Value Units
SCF Done: -2308.69219423 Eh
Zero-point correction 0.361199 Eh
Thermal correction to Energy 0.392050 Eh
Thermal correction to Enthalpy 0.392994 Eh
Thermal correction to Gibbs Free Energy 0.294162 Eh
Sum of electronic and zero-point Energies -2308.330995 Eh
Sum of electronic and thermal Energies -2308.300144 Eh
Sum of electronic and thermal Enthalpies -2308.299200 Eh
Sum of electronic and thermal Free Energies -2308.398033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9304 3.3474 2.8449 4.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.2170 -219.8677 -188.0511 -20.1047 -0.2890 -12.3179

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