GENERAL INFO

Title: 000004202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 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: -1323.29563009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8171 -2.0196 1.9264 13.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0920 -101.8509 -128.1181 -0.8036 3.3211 -2.6745

JOB |

Energies

Energy Value Units
SCF Done: -1323.29558394 Eh
Zero-point correction 0.260003 Eh
Thermal correction to Energy 0.278916 Eh
Thermal correction to Enthalpy 0.279861 Eh
Thermal correction to Gibbs Free Energy 0.210939 Eh
Sum of electronic and zero-point Energies -1323.035581 Eh
Sum of electronic and thermal Energies -1323.016668 Eh
Sum of electronic and thermal Enthalpies -1323.015723 Eh
Sum of electronic and thermal Free Energies -1323.084645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9580 1.8648 -0.8322 13.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2804 -101.5037 -127.8617 -0.7987 -0.4688 -0.8253

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