GENERAL INFO

Title: 000146577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 4 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: -1396.99343138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4108 -2.1909 2.5668 5.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0729 -109.4035 -133.9371 27.4943 -2.3389 8.9816

JOB |

Energies

Energy Value Units
SCF Done: -1396.99342008 Eh
Zero-point correction 0.219703 Eh
Thermal correction to Energy 0.240522 Eh
Thermal correction to Enthalpy 0.241466 Eh
Thermal correction to Gibbs Free Energy 0.168424 Eh
Sum of electronic and zero-point Energies -1396.773717 Eh
Sum of electronic and thermal Energies -1396.752898 Eh
Sum of electronic and thermal Enthalpies -1396.751954 Eh
Sum of electronic and thermal Free Energies -1396.824996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2992 2.4270 2.5425 5.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8065 -114.7790 -134.7196 28.5749 3.8876 -4.5532

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