GENERAL INFO

Title: 000231442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4S
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: -1084.12918542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1466 0.1815 -0.0055 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4980 -114.1321 -110.9494 -3.4830 -0.0024 0.0156

JOB |

Energies

Energy Value Units
SCF Done: -1084.12918557 Eh
Zero-point correction 0.288277 Eh
Thermal correction to Energy 0.306011 Eh
Thermal correction to Enthalpy 0.306955 Eh
Thermal correction to Gibbs Free Energy 0.239504 Eh
Sum of electronic and zero-point Energies -1083.840908 Eh
Sum of electronic and thermal Energies -1083.823175 Eh
Sum of electronic and thermal Enthalpies -1083.822230 Eh
Sum of electronic and thermal Free Energies -1083.889681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1477 0.1675 0.0005 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7548 -114.0603 -110.9494 3.4196 -0.0051 -0.0003

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