GENERAL INFO

Title: 000219552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2S
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: -1086.49822112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3648 -4.0867 -0.1065 7.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9698 -113.8240 -110.0259 -13.7612 -1.2963 -5.2900

JOB |

Energies

Energy Value Units
SCF Done: -1086.49814863 Eh
Zero-point correction 0.249057 Eh
Thermal correction to Energy 0.266028 Eh
Thermal correction to Enthalpy 0.266973 Eh
Thermal correction to Gibbs Free Energy 0.200427 Eh
Sum of electronic and zero-point Energies -1086.249091 Eh
Sum of electronic and thermal Energies -1086.232120 Eh
Sum of electronic and thermal Enthalpies -1086.231176 Eh
Sum of electronic and thermal Free Energies -1086.297722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2555 -4.1063 -1.1064 7.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3402 -112.9850 -112.5851 -12.5445 -4.8435 -6.9425

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