GENERAL INFO

Title: 000250738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O4S
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: -1251.00043079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5032 -5.3096 0.0939 5.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1070 -110.2344 -106.0575 3.2684 -6.2599 -7.0922

JOB |

Energies

Energy Value Units
SCF Done: -1251.00037336 Eh
Zero-point correction 0.234310 Eh
Thermal correction to Energy 0.251750 Eh
Thermal correction to Enthalpy 0.252694 Eh
Thermal correction to Gibbs Free Energy 0.188679 Eh
Sum of electronic and zero-point Energies -1250.766064 Eh
Sum of electronic and thermal Energies -1250.748623 Eh
Sum of electronic and thermal Enthalpies -1250.747679 Eh
Sum of electronic and thermal Free Energies -1250.811694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0993 5.5171 -0.1263 5.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6152 -108.2655 -106.5573 -1.6853 3.4987 8.4585

Report data Creative Commons License
This HTML file Creative Commons License