GENERAL INFO

Title: 000250726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.429296844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4855 -2.8666 -0.0716 7.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6305 -86.5048 -86.9381 12.5956 -0.0820 0.4520

JOB |

Energies

Energy Value Units
SCF Done: -949.429290667 Eh
Zero-point correction 0.208910 Eh
Thermal correction to Energy 0.223132 Eh
Thermal correction to Enthalpy 0.224076 Eh
Thermal correction to Gibbs Free Energy 0.167377 Eh
Sum of electronic and zero-point Energies -949.220380 Eh
Sum of electronic and thermal Energies -949.206159 Eh
Sum of electronic and thermal Enthalpies -949.205215 Eh
Sum of electronic and thermal Free Energies -949.261914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5285 -2.7675 -0.0709 7.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9949 -85.9068 -86.9231 13.5937 0.1297 0.3411

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