GENERAL INFO

Title: 000089787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1137.51384124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5750 -0.2333 2.4173 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9149 -98.7547 -104.7955 -3.1080 -8.2031 -5.2515

JOB |

Energies

Energy Value Units
SCF Done: -1137.51378272 Eh
Zero-point correction 0.216979 Eh
Thermal correction to Energy 0.234647 Eh
Thermal correction to Enthalpy 0.235592 Eh
Thermal correction to Gibbs Free Energy 0.165846 Eh
Sum of electronic and zero-point Energies -1137.296803 Eh
Sum of electronic and thermal Energies -1137.279135 Eh
Sum of electronic and thermal Enthalpies -1137.278191 Eh
Sum of electronic and thermal Free Energies -1137.347936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7516 1.6318 1.6270 2.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5576 -96.0242 -105.8738 1.6547 7.2218 -1.1685

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