GENERAL INFO

Title: 000264737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O3S
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: -1283.96592508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6139 -2.3971 -0.2020 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6168 -117.6333 -115.8553 3.6912 -4.7281 -3.4432

JOB |

Energies

Energy Value Units
SCF Done: -1283.96598129 Eh
Zero-point correction 0.219991 Eh
Thermal correction to Energy 0.235920 Eh
Thermal correction to Enthalpy 0.236864 Eh
Thermal correction to Gibbs Free Energy 0.176872 Eh
Sum of electronic and zero-point Energies -1283.745990 Eh
Sum of electronic and thermal Energies -1283.730062 Eh
Sum of electronic and thermal Enthalpies -1283.729118 Eh
Sum of electronic and thermal Free Energies -1283.789109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5506 2.4339 -0.2485 2.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0866 -119.3856 -116.6151 -4.5157 3.5632 -2.4091

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