GENERAL INFO

Title: 000029081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1195.87034211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2599 -0.3833 1.2548 6.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6272 -129.4882 -115.9394 -0.3346 -1.8999 -3.2889

JOB |

Energies

Energy Value Units
SCF Done: -1195.87029571 Eh
Zero-point correction 0.259589 Eh
Thermal correction to Energy 0.277386 Eh
Thermal correction to Enthalpy 0.278330 Eh
Thermal correction to Gibbs Free Energy 0.212019 Eh
Sum of electronic and zero-point Energies -1195.610706 Eh
Sum of electronic and thermal Energies -1195.592910 Eh
Sum of electronic and thermal Enthalpies -1195.591966 Eh
Sum of electronic and thermal Free Energies -1195.658276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2962 1.1297 0.0120 6.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1814 -115.0059 -130.2520 2.7680 -0.0445 0.0303

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