GENERAL INFO

Title: 000289116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183645
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: -1086.52452791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3463 0.9362 0.6283 1.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1153 -104.6353 -119.7875 5.4774 -6.3717 -0.1583

JOB |

Energies

Energy Value Units
SCF Done: -1086.52453809 Eh
Zero-point correction 0.251820 Eh
Thermal correction to Energy 0.266993 Eh
Thermal correction to Enthalpy 0.267937 Eh
Thermal correction to Gibbs Free Energy 0.208068 Eh
Sum of electronic and zero-point Energies -1086.272718 Eh
Sum of electronic and thermal Energies -1086.257545 Eh
Sum of electronic and thermal Enthalpies -1086.256601 Eh
Sum of electronic and thermal Free Energies -1086.316470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2668 -0.8170 0.8079 1.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7552 -104.0383 -118.8484 7.2775 5.4244 -2.1642

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