GENERAL INFO

Title: 000207882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 2 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: -1094.54383579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2596 -0.9319 -1.7905 9.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1692 -90.1442 -95.7689 -0.3143 3.5375 -1.4276

JOB |

Energies

Energy Value Units
SCF Done: -1094.54384085 Eh
Zero-point correction 0.194428 Eh
Thermal correction to Energy 0.209078 Eh
Thermal correction to Enthalpy 0.210023 Eh
Thermal correction to Gibbs Free Energy 0.151154 Eh
Sum of electronic and zero-point Energies -1094.349413 Eh
Sum of electronic and thermal Energies -1094.334762 Eh
Sum of electronic and thermal Enthalpies -1094.333818 Eh
Sum of electronic and thermal Free Energies -1094.392687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4458 -0.6335 -0.4270 9.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8609 -93.9137 -93.3772 4.3096 3.4991 -3.8876

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