GENERAL INFO

Title: 000202261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1136.55185089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6724 0.7495 -0.9102 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4248 -104.0140 -98.6661 3.3849 -1.8257 -0.2077

JOB |

Energies

Energy Value Units
SCF Done: -1136.55177845 Eh
Zero-point correction 0.196833 Eh
Thermal correction to Energy 0.214272 Eh
Thermal correction to Enthalpy 0.215216 Eh
Thermal correction to Gibbs Free Energy 0.150645 Eh
Sum of electronic and zero-point Energies -1136.354945 Eh
Sum of electronic and thermal Energies -1136.337507 Eh
Sum of electronic and thermal Enthalpies -1136.336562 Eh
Sum of electronic and thermal Free Energies -1136.401133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6285 -0.9983 0.8474 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6105 -104.7304 -98.4172 -4.4447 1.1380 0.0833

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