GENERAL INFO

Title: 000043183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -911.413938086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5469 0.9712 0.0581 7.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0726 -63.9563 -78.6364 1.1780 -0.2402 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -911.413902187 Eh
Zero-point correction 0.200586 Eh
Thermal correction to Energy 0.212480 Eh
Thermal correction to Enthalpy 0.213425 Eh
Thermal correction to Gibbs Free Energy 0.163439 Eh
Sum of electronic and zero-point Energies -911.213316 Eh
Sum of electronic and thermal Energies -911.201422 Eh
Sum of electronic and thermal Enthalpies -911.200478 Eh
Sum of electronic and thermal Free Energies -911.250463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9484 0.4257 0.0020 7.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8450 -63.0459 -78.6390 1.8273 -0.0005 0.0012

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