GENERAL INFO

Title: 000096025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -1157.86988564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9048 3.8936 0.1451 7.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8735 -108.5711 -114.3492 14.4042 3.4296 0.2185

JOB |

Energies

Energy Value Units
SCF Done: -1157.86989315 Eh
Zero-point correction 0.254565 Eh
Thermal correction to Energy 0.271782 Eh
Thermal correction to Enthalpy 0.272726 Eh
Thermal correction to Gibbs Free Energy 0.207117 Eh
Sum of electronic and zero-point Energies -1157.615328 Eh
Sum of electronic and thermal Energies -1157.598111 Eh
Sum of electronic and thermal Enthalpies -1157.597167 Eh
Sum of electronic and thermal Free Energies -1157.662776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9076 -3.8856 -0.2249 7.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9580 -108.9605 -114.4137 -15.0400 -3.7170 0.1285

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