GENERAL INFO

Title: 000196043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -1268.20496585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -1.1472 -0.7656 2.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8260 -133.2830 -117.1113 -0.8525 -4.5023 5.8279

JOB |

Energies

Energy Value Units
SCF Done: -1268.20510710 Eh
Zero-point correction 0.242084 Eh
Thermal correction to Energy 0.260437 Eh
Thermal correction to Enthalpy 0.261381 Eh
Thermal correction to Gibbs Free Energy 0.196186 Eh
Sum of electronic and zero-point Energies -1267.963023 Eh
Sum of electronic and thermal Energies -1267.944671 Eh
Sum of electronic and thermal Enthalpies -1267.943726 Eh
Sum of electronic and thermal Free Energies -1268.008922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 -0.4174 -1.2410 2.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9398 -132.3981 -114.9724 10.3648 -5.7256 -2.9407

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