GENERAL INFO

Title: 000106268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 4 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1303.67722884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0293 -1.7554 1.1242 16.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.0842 -120.0855 -105.5738 5.8585 -9.8691 -0.1768

JOB |

Energies

Energy Value Units
SCF Done: -1303.67725497 Eh
Zero-point correction 0.193744 Eh
Thermal correction to Energy 0.212415 Eh
Thermal correction to Enthalpy 0.213359 Eh
Thermal correction to Gibbs Free Energy 0.144355 Eh
Sum of electronic and zero-point Energies -1303.483511 Eh
Sum of electronic and thermal Energies -1303.464840 Eh
Sum of electronic and thermal Enthalpies -1303.463896 Eh
Sum of electronic and thermal Free Energies -1303.532900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5010 -0.9155 1.6459 18.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
2.3315 -106.4742 -118.9962 -7.0398 9.0039 -2.6168

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