GENERAL INFO

Title: 000292112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4S
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: -965.123110998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 -4.7744 -0.0006 4.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1087 -95.2575 -82.2411 -21.4594 -0.0055 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -965.123104896 Eh
Zero-point correction 0.180703 Eh
Thermal correction to Energy 0.193968 Eh
Thermal correction to Enthalpy 0.194912 Eh
Thermal correction to Gibbs Free Energy 0.137565 Eh
Sum of electronic and zero-point Energies -964.942402 Eh
Sum of electronic and thermal Energies -964.929137 Eh
Sum of electronic and thermal Enthalpies -964.928193 Eh
Sum of electronic and thermal Free Energies -964.985540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 4.7688 -0.0027 4.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7497 -96.6479 -82.2409 20.4285 -0.0096 0.0055

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