GENERAL INFO

Title: 000296261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N4PS
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: -1271.21747446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6506 -0.2296 -2.4981 3.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0766 -99.5687 -104.2549 -1.4477 0.7862 0.7674

JOB |

Energies

Energy Value Units
SCF Done: -1271.21746530 Eh
Zero-point correction 0.231613 Eh
Thermal correction to Energy 0.248352 Eh
Thermal correction to Enthalpy 0.249296 Eh
Thermal correction to Gibbs Free Energy 0.187377 Eh
Sum of electronic and zero-point Energies -1270.985852 Eh
Sum of electronic and thermal Energies -1270.969114 Eh
Sum of electronic and thermal Enthalpies -1270.968169 Eh
Sum of electronic and thermal Free Energies -1271.030088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8678 0.7220 2.1384 3.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5736 -99.7826 -103.3700 -0.2416 -0.6980 -0.7601

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