GENERAL INFO

Title: 000252907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3S
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: -1179.86992277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6343 -0.1960 0.1381 0.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9715 -114.5918 -121.7444 -1.5207 0.3500 -0.9592

JOB |

Energies

Energy Value Units
SCF Done: -1179.86987371 Eh
Zero-point correction 0.271167 Eh
Thermal correction to Energy 0.289305 Eh
Thermal correction to Enthalpy 0.290250 Eh
Thermal correction to Gibbs Free Energy 0.223249 Eh
Sum of electronic and zero-point Energies -1179.598707 Eh
Sum of electronic and thermal Energies -1179.580568 Eh
Sum of electronic and thermal Enthalpies -1179.579624 Eh
Sum of electronic and thermal Free Energies -1179.646624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6145 -0.2576 0.1248 0.6779

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1009 -114.1330 -121.8061 -2.1568 0.3939 -0.4588

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