GENERAL INFO

Title: 000088394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -871.840409834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 0.3241 -0.0040 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9094 -71.0553 -80.4408 0.5303 0.2476 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -871.840414148 Eh
Zero-point correction 0.159919 Eh
Thermal correction to Energy 0.170705 Eh
Thermal correction to Enthalpy 0.171649 Eh
Thermal correction to Gibbs Free Energy 0.123398 Eh
Sum of electronic and zero-point Energies -871.680495 Eh
Sum of electronic and thermal Energies -871.669709 Eh
Sum of electronic and thermal Enthalpies -871.668765 Eh
Sum of electronic and thermal Free Energies -871.717016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3371 0.3490 0.0057 0.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9950 -71.0007 -80.4461 0.4661 -0.0164 -0.0069

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