GENERAL INFO

Title: 000226972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143572
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: -1062.39697591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4164 -8.3283 -2.9939 9.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5657 -108.3531 -94.2986 3.1658 -4.3411 -4.7877

JOB |

Energies

Energy Value Units
SCF Done: -1062.39696256 Eh
Zero-point correction 0.212246 Eh
Thermal correction to Energy 0.229233 Eh
Thermal correction to Enthalpy 0.230177 Eh
Thermal correction to Gibbs Free Energy 0.166398 Eh
Sum of electronic and zero-point Energies -1062.184717 Eh
Sum of electronic and thermal Energies -1062.167730 Eh
Sum of electronic and thermal Enthalpies -1062.166786 Eh
Sum of electronic and thermal Free Energies -1062.230564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7911 8.1357 -3.0703 9.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0569 -106.7883 -94.5734 2.5069 3.4412 4.1941

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