GENERAL INFO

Title: 000295882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4OS
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: -1041.54444730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5933 0.9831 -0.5006 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1090 -77.0046 -96.7178 11.4921 1.4672 6.6024

JOB |

Energies

Energy Value Units
SCF Done: -1041.54444555 Eh
Zero-point correction 0.204350 Eh
Thermal correction to Energy 0.220838 Eh
Thermal correction to Enthalpy 0.221782 Eh
Thermal correction to Gibbs Free Energy 0.159473 Eh
Sum of electronic and zero-point Energies -1041.340095 Eh
Sum of electronic and thermal Energies -1041.323608 Eh
Sum of electronic and thermal Enthalpies -1041.322664 Eh
Sum of electronic and thermal Free Energies -1041.384972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6009 0.8508 -0.6752 2.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6518 -75.7222 -96.6891 10.0022 1.4995 6.4441

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