GENERAL INFO

Title: 000236062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O4S
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: -1173.54404831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4106 4.7832 2.5860 8.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6860 -96.5517 -101.5536 11.7749 14.8183 -0.8427

JOB |

Energies

Energy Value Units
SCF Done: -1173.54402435 Eh
Zero-point correction 0.196076 Eh
Thermal correction to Energy 0.212878 Eh
Thermal correction to Enthalpy 0.213823 Eh
Thermal correction to Gibbs Free Energy 0.149541 Eh
Sum of electronic and zero-point Energies -1173.347948 Eh
Sum of electronic and thermal Energies -1173.331146 Eh
Sum of electronic and thermal Enthalpies -1173.330202 Eh
Sum of electronic and thermal Free Energies -1173.394484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4797 5.3026 0.7421 8.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9916 -96.9174 -100.1351 16.3710 8.2664 -1.0456

Report data Creative Commons License
This HTML file Creative Commons License