GENERAL INFO

Title: 000150087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 4 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: -1273.18890634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7070 0.7005 -0.0540 8.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8864 -125.5395 -140.7157 5.0490 1.1448 1.2866

JOB |

Energies

Energy Value Units
SCF Done: -1273.18886611 Eh
Zero-point correction 0.295993 Eh
Thermal correction to Energy 0.314340 Eh
Thermal correction to Enthalpy 0.315284 Eh
Thermal correction to Gibbs Free Energy 0.247692 Eh
Sum of electronic and zero-point Energies -1272.892873 Eh
Sum of electronic and thermal Energies -1272.874526 Eh
Sum of electronic and thermal Enthalpies -1272.873582 Eh
Sum of electronic and thermal Free Energies -1272.941174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6989 -0.8094 0.0351 8.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4861 -125.7566 -140.8312 5.6576 -0.0946 -0.2553

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