GENERAL INFO

Title: 000264722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167167
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: -1041.52874277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -0.7125 1.3950 1.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6083 -98.9319 -97.8613 -8.7750 -9.4119 -0.5559

JOB |

Energies

Energy Value Units
SCF Done: -1041.52873247 Eh
Zero-point correction 0.208435 Eh
Thermal correction to Energy 0.223118 Eh
Thermal correction to Enthalpy 0.224062 Eh
Thermal correction to Gibbs Free Energy 0.164586 Eh
Sum of electronic and zero-point Energies -1041.320297 Eh
Sum of electronic and thermal Energies -1041.305614 Eh
Sum of electronic and thermal Enthalpies -1041.304670 Eh
Sum of electronic and thermal Free Energies -1041.364146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1766 0.4910 -1.4928 1.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8946 -98.4811 -98.0096 10.5017 7.8907 -0.4907

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