GENERAL INFO

Title: 000010275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 S 1
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: -909.914806520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6503 0.2244 -0.0002 0.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0700 -77.7582 -81.9613 -7.9251 -0.0009 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -909.914792347 Eh
Zero-point correction 0.165449 Eh
Thermal correction to Energy 0.177084 Eh
Thermal correction to Enthalpy 0.178029 Eh
Thermal correction to Gibbs Free Energy 0.127849 Eh
Sum of electronic and zero-point Energies -909.749343 Eh
Sum of electronic and thermal Energies -909.737708 Eh
Sum of electronic and thermal Enthalpies -909.736764 Eh
Sum of electronic and thermal Free Energies -909.786944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6345 0.2663 -0.0006 0.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3729 -78.6475 -81.9614 -6.7501 0.0071 0.0115

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