GENERAL INFO

Title: 000106148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 6 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: -1608.49751578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2957 -5.8358 1.0811 6.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2121 -142.7229 -156.3266 21.5249 -10.5026 2.9365

JOB |

Energies

Energy Value Units
SCF Done: -1608.49745369 Eh
Zero-point correction 0.270053 Eh
Thermal correction to Energy 0.295946 Eh
Thermal correction to Enthalpy 0.296890 Eh
Thermal correction to Gibbs Free Energy 0.208755 Eh
Sum of electronic and zero-point Energies -1608.227401 Eh
Sum of electronic and thermal Energies -1608.201508 Eh
Sum of electronic and thermal Enthalpies -1608.200564 Eh
Sum of electronic and thermal Free Energies -1608.288699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 6.0145 -1.0315 6.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.6131 -136.8856 -155.7041 -11.9747 7.1482 1.8919

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