GENERAL INFO

Title: 000285722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3OS
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: -1138.46223993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9391 -0.8998 -1.6337 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3890 -120.5939 -117.0162 19.7762 5.1658 -5.7269

JOB |

Energies

Energy Value Units
SCF Done: -1138.46219537 Eh
Zero-point correction 0.214245 Eh
Thermal correction to Energy 0.229578 Eh
Thermal correction to Enthalpy 0.230522 Eh
Thermal correction to Gibbs Free Energy 0.168775 Eh
Sum of electronic and zero-point Energies -1138.247951 Eh
Sum of electronic and thermal Energies -1138.232617 Eh
Sum of electronic and thermal Enthalpies -1138.231673 Eh
Sum of electronic and thermal Free Energies -1138.293421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0110 -0.8935 -1.4497 4.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8172 -125.3368 -114.8579 17.3787 1.4038 -5.0183

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