GENERAL INFO

Title: 000220531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3OS
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: -870.896329485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6510 -2.6115 -0.5704 3.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2788 -70.2831 -71.3003 -10.9488 1.5442 1.7443

JOB |

Energies

Energy Value Units
SCF Done: -870.896295096 Eh
Zero-point correction 0.152013 Eh
Thermal correction to Energy 0.163405 Eh
Thermal correction to Enthalpy 0.164349 Eh
Thermal correction to Gibbs Free Energy 0.114547 Eh
Sum of electronic and zero-point Energies -870.744282 Eh
Sum of electronic and thermal Energies -870.732890 Eh
Sum of electronic and thermal Enthalpies -870.731946 Eh
Sum of electronic and thermal Free Energies -870.781748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7517 2.5149 0.5295 3.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8472 -68.9685 -71.3039 10.3946 -2.5100 0.4713

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