GENERAL INFO

Title: 000295820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O2S
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: -1062.61962466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8197 -2.5195 -0.3404 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6513 -99.8252 -92.3471 -14.2630 -2.6853 1.1643

JOB |

Energies

Energy Value Units
SCF Done: -1062.61964363 Eh
Zero-point correction 0.217447 Eh
Thermal correction to Energy 0.233453 Eh
Thermal correction to Enthalpy 0.234397 Eh
Thermal correction to Gibbs Free Energy 0.172231 Eh
Sum of electronic and zero-point Energies -1062.402197 Eh
Sum of electronic and thermal Energies -1062.386191 Eh
Sum of electronic and thermal Enthalpies -1062.385247 Eh
Sum of electronic and thermal Free Energies -1062.447413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9189 2.3448 -0.0171 5.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8066 -97.3945 -93.3336 14.6506 -1.9341 1.3561

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