GENERAL INFO

Title: 000116356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -912.288354794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2264 -1.1480 0.7948 2.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3826 -83.7156 -76.3152 -0.9288 12.2321 -6.2809

JOB |

Energies

Energy Value Units
SCF Done: -912.288376842 Eh
Zero-point correction 0.208958 Eh
Thermal correction to Energy 0.222116 Eh
Thermal correction to Enthalpy 0.223060 Eh
Thermal correction to Gibbs Free Energy 0.168036 Eh
Sum of electronic and zero-point Energies -912.079419 Eh
Sum of electronic and thermal Energies -912.066261 Eh
Sum of electronic and thermal Enthalpies -912.065317 Eh
Sum of electronic and thermal Free Energies -912.120341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 -1.3384 0.1605 2.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9014 -78.8987 -83.0051 -5.1398 10.2525 -6.8530

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