GENERAL INFO

Title: 000298354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187565
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: -1250.82838896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0747 2.1526 0.0068 9.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3597 -111.6244 -112.3273 -10.5253 -0.0272 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1250.82839411 Eh
Zero-point correction 0.227240 Eh
Thermal correction to Energy 0.246239 Eh
Thermal correction to Enthalpy 0.247183 Eh
Thermal correction to Gibbs Free Energy 0.178166 Eh
Sum of electronic and zero-point Energies -1250.601154 Eh
Sum of electronic and thermal Energies -1250.582155 Eh
Sum of electronic and thermal Enthalpies -1250.581211 Eh
Sum of electronic and thermal Free Energies -1250.650228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0313 -2.3288 -0.0004 9.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8010 -111.5572 -112.3275 9.4218 -0.0265 0.0077

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