GENERAL INFO

Title: 000206755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N2S
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1047.66491356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 2.2235 0.0004 2.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1570 -83.8727 -97.6599 7.5790 -0.0025 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1047.66490280 Eh
Zero-point correction 0.233903 Eh
Thermal correction to Energy 0.248943 Eh
Thermal correction to Enthalpy 0.249887 Eh
Thermal correction to Gibbs Free Energy 0.189524 Eh
Sum of electronic and zero-point Energies -1047.431000 Eh
Sum of electronic and thermal Energies -1047.415960 Eh
Sum of electronic and thermal Enthalpies -1047.415016 Eh
Sum of electronic and thermal Free Energies -1047.475379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 -2.7978 -0.0006 2.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9014 -82.8309 -97.6598 -8.0278 0.0025 -0.0010

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