GENERAL INFO

Title: 000237933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3OS
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: -910.177274586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1768 -6.4514 2.5177 7.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7593 -74.2912 -81.7617 -16.3419 5.4147 -1.2550

JOB |

Energies

Energy Value Units
SCF Done: -910.177268247 Eh
Zero-point correction 0.179731 Eh
Thermal correction to Energy 0.192726 Eh
Thermal correction to Enthalpy 0.193670 Eh
Thermal correction to Gibbs Free Energy 0.139930 Eh
Sum of electronic and zero-point Energies -909.997537 Eh
Sum of electronic and thermal Energies -909.984543 Eh
Sum of electronic and thermal Enthalpies -909.983599 Eh
Sum of electronic and thermal Free Energies -910.037339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5656 6.8258 -0.5536 7.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0991 -70.4493 -81.6556 -17.7855 1.5887 -1.0819

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