GENERAL INFO

Title: 000157100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -1211.56525204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 -7.5941 -5.0142 9.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5350 -105.0829 -115.4039 -1.3653 13.1179 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -1211.56522254 Eh
Zero-point correction 0.202810 Eh
Thermal correction to Energy 0.219811 Eh
Thermal correction to Enthalpy 0.220755 Eh
Thermal correction to Gibbs Free Energy 0.156461 Eh
Sum of electronic and zero-point Energies -1211.362413 Eh
Sum of electronic and thermal Energies -1211.345411 Eh
Sum of electronic and thermal Enthalpies -1211.344467 Eh
Sum of electronic and thermal Free Energies -1211.408762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1090 -5.2122 -7.4833 9.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7018 -107.6535 -111.8754 -7.2137 12.0475 4.9037

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