GENERAL INFO

Title: 000047899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 5 S 1
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: -1248.76394934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 0.7971 -1.0287 1.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2196 -94.7685 -138.6013 -3.5454 -2.6122 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -1248.76394179 Eh
Zero-point correction 0.233876 Eh
Thermal correction to Energy 0.250563 Eh
Thermal correction to Enthalpy 0.251507 Eh
Thermal correction to Gibbs Free Energy 0.187165 Eh
Sum of electronic and zero-point Energies -1248.530066 Eh
Sum of electronic and thermal Energies -1248.513379 Eh
Sum of electronic and thermal Enthalpies -1248.512435 Eh
Sum of electronic and thermal Free Energies -1248.576777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2943 -0.7150 -1.0557 1.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5906 -96.4537 -138.2342 -7.1090 2.9255 2.3064

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