GENERAL INFO

Title: 000291093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3S
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: -1102.53011076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3647 2.7727 -0.4396 3.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9066 -129.6786 -112.2243 -1.9732 -7.2253 -3.3195

JOB |

Energies

Energy Value Units
SCF Done: -1102.53002614 Eh
Zero-point correction 0.239286 Eh
Thermal correction to Energy 0.254958 Eh
Thermal correction to Enthalpy 0.255902 Eh
Thermal correction to Gibbs Free Energy 0.194685 Eh
Sum of electronic and zero-point Energies -1102.290740 Eh
Sum of electronic and thermal Energies -1102.275069 Eh
Sum of electronic and thermal Enthalpies -1102.274124 Eh
Sum of electronic and thermal Free Energies -1102.335341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6498 -2.4326 0.7303 3.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1159 -129.7233 -111.5690 6.8062 7.1713 -0.7233

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