GENERAL INFO

Title: 000298356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3S
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: -871.828295841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4226 0.4983 0.0004 2.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0595 -72.0546 -80.9215 -3.1448 -0.0070 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -871.828272952 Eh
Zero-point correction 0.159448 Eh
Thermal correction to Energy 0.170516 Eh
Thermal correction to Enthalpy 0.171460 Eh
Thermal correction to Gibbs Free Energy 0.120673 Eh
Sum of electronic and zero-point Energies -871.668825 Eh
Sum of electronic and thermal Energies -871.657757 Eh
Sum of electronic and thermal Enthalpies -871.656812 Eh
Sum of electronic and thermal Free Energies -871.707600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4416 -0.3914 0.0004 2.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5128 -72.4249 -80.9212 -2.9493 0.0071 0.0004

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