GENERAL INFO

Title: 000127772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 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: -1232.75537632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7898 4.4582 0.0155 4.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1540 -123.4208 -131.9912 5.6282 -15.6256 -7.4292

JOB |

Energies

Energy Value Units
SCF Done: -1232.75526841 Eh
Zero-point correction 0.324365 Eh
Thermal correction to Energy 0.345315 Eh
Thermal correction to Enthalpy 0.346259 Eh
Thermal correction to Gibbs Free Energy 0.272644 Eh
Sum of electronic and zero-point Energies -1232.430903 Eh
Sum of electronic and thermal Energies -1232.409953 Eh
Sum of electronic and thermal Enthalpies -1232.409009 Eh
Sum of electronic and thermal Free Energies -1232.482624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9465 -4.0614 0.4607 4.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7392 -124.6722 -128.3594 7.1551 20.1214 -2.9492

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