GENERAL INFO

Title: 000046284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1028.84485699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 -1.1259 -0.5069 1.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6292 -94.9210 -108.6858 -9.4994 4.7590 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1028.84485419 Eh
Zero-point correction 0.271784 Eh
Thermal correction to Energy 0.288289 Eh
Thermal correction to Enthalpy 0.289233 Eh
Thermal correction to Gibbs Free Energy 0.224884 Eh
Sum of electronic and zero-point Energies -1028.573070 Eh
Sum of electronic and thermal Energies -1028.556565 Eh
Sum of electronic and thermal Enthalpies -1028.555621 Eh
Sum of electronic and thermal Free Energies -1028.619971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4836 -1.1083 0.5468 1.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7074 -95.3619 -108.7538 10.0421 3.9604 -0.6045

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