GENERAL INFO

Title: 000295834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3S
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: -1103.74631180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6080 -3.7212 1.6739 5.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4815 -118.4896 -109.6484 0.2930 1.3600 3.0987

JOB |

Energies

Energy Value Units
SCF Done: -1103.74627946 Eh
Zero-point correction 0.259829 Eh
Thermal correction to Energy 0.277138 Eh
Thermal correction to Enthalpy 0.278082 Eh
Thermal correction to Gibbs Free Energy 0.209378 Eh
Sum of electronic and zero-point Energies -1103.486450 Eh
Sum of electronic and thermal Energies -1103.469142 Eh
Sum of electronic and thermal Enthalpies -1103.468197 Eh
Sum of electronic and thermal Free Energies -1103.536901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6702 -3.8818 1.0607 5.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6484 -118.9065 -108.9213 0.5032 1.1405 1.5627

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