GENERAL INFO

Title: 000235450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4S
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: -890.309435225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6576 1.2133 0.0839 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2574 -73.5203 -83.3636 6.1993 -0.5677 -0.1032

JOB |

Energies

Energy Value Units
SCF Done: -890.309458599 Eh
Zero-point correction 0.192049 Eh
Thermal correction to Energy 0.205566 Eh
Thermal correction to Enthalpy 0.206511 Eh
Thermal correction to Gibbs Free Energy 0.151256 Eh
Sum of electronic and zero-point Energies -890.117409 Eh
Sum of electronic and thermal Energies -890.103892 Eh
Sum of electronic and thermal Enthalpies -890.102948 Eh
Sum of electronic and thermal Free Energies -890.158203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7946 1.0032 0.0041 2.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3155 -71.3441 -83.3747 -7.1369 0.0265 -0.0667

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