GENERAL INFO

Title: 000285586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O4S
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: -1211.55261581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5846 -2.9103 -1.1018 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5332 -101.0246 -108.7265 7.4810 5.6814 1.5951

JOB |

Energies

Energy Value Units
SCF Done: -1211.55260781 Eh
Zero-point correction 0.200623 Eh
Thermal correction to Energy 0.218281 Eh
Thermal correction to Enthalpy 0.219226 Eh
Thermal correction to Gibbs Free Energy 0.150869 Eh
Sum of electronic and zero-point Energies -1211.351985 Eh
Sum of electronic and thermal Energies -1211.334326 Eh
Sum of electronic and thermal Enthalpies -1211.333382 Eh
Sum of electronic and thermal Free Energies -1211.401739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6426 -2.5608 -1.5724 6.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0141 -102.8137 -107.9276 6.1246 8.4075 2.6969

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