GENERAL INFO

Title: 000043185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29439
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: -911.406459436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6021 0.1524 -0.0013 10.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1249 -73.5958 -78.2129 -0.7168 0.0052 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -911.406465014 Eh
Zero-point correction 0.200369 Eh
Thermal correction to Energy 0.212402 Eh
Thermal correction to Enthalpy 0.213346 Eh
Thermal correction to Gibbs Free Energy 0.162651 Eh
Sum of electronic and zero-point Energies -911.206096 Eh
Sum of electronic and thermal Energies -911.194063 Eh
Sum of electronic and thermal Enthalpies -911.193119 Eh
Sum of electronic and thermal Free Energies -911.243814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3045 -0.1515 0.0003 11.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9520 -73.5636 -78.2133 1.0838 0.0002 -0.0009

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