GENERAL INFO

Title: 000154626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -1360.40384542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1912 -4.9253 -0.0271 7.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0737 -136.3277 -121.7396 -8.5487 -0.1721 -0.2910

JOB |

Energies

Energy Value Units
SCF Done: -1360.40385336 Eh
Zero-point correction 0.173995 Eh
Thermal correction to Energy 0.190913 Eh
Thermal correction to Enthalpy 0.191857 Eh
Thermal correction to Gibbs Free Energy 0.126799 Eh
Sum of electronic and zero-point Energies -1360.229858 Eh
Sum of electronic and thermal Energies -1360.212940 Eh
Sum of electronic and thermal Enthalpies -1360.211996 Eh
Sum of electronic and thermal Free Energies -1360.277054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0054 -5.1146 -0.0056 7.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6564 -137.3205 -121.7324 -6.6715 0.1451 -0.0177

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