GENERAL INFO

Title: 000168566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -1212.88878048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 4.2687 -2.9028 5.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3244 -118.0220 -107.9286 -31.1190 4.6692 1.1704

JOB |

Energies

Energy Value Units
SCF Done: -1212.88881348 Eh
Zero-point correction 0.227255 Eh
Thermal correction to Energy 0.244277 Eh
Thermal correction to Enthalpy 0.245221 Eh
Thermal correction to Gibbs Free Energy 0.182335 Eh
Sum of electronic and zero-point Energies -1212.661558 Eh
Sum of electronic and thermal Energies -1212.644537 Eh
Sum of electronic and thermal Enthalpies -1212.643593 Eh
Sum of electronic and thermal Free Energies -1212.706479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8892 -4.2706 2.8515 5.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5475 -119.4440 -107.8481 31.6102 -4.5738 2.1033

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