GENERAL INFO

Title: 000209836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 5 O 5 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: -1587.50117620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3059 -4.4634 -2.3102 13.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5564 -179.4621 -142.7672 -32.0146 -4.9813 -10.2623

JOB |

Energies

Energy Value Units
SCF Done: -1587.50111515 Eh
Zero-point correction 0.268245 Eh
Thermal correction to Energy 0.291635 Eh
Thermal correction to Enthalpy 0.292579 Eh
Thermal correction to Gibbs Free Energy 0.212223 Eh
Sum of electronic and zero-point Energies -1587.232870 Eh
Sum of electronic and thermal Energies -1587.209480 Eh
Sum of electronic and thermal Enthalpies -1587.208536 Eh
Sum of electronic and thermal Free Energies -1587.288892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4720 -4.0416 -2.1901 13.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1058 -182.6634 -141.7514 -29.3844 -3.7534 -8.2712

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