GENERAL INFO

Title: 000289681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4S
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: -1198.30004909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2572 -5.5215 -3.5929 6.7065

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9055 -132.6326 -127.1610 9.6167 -2.0331 -0.8648

JOB |

Energies

Energy Value Units
SCF Done: -1198.30004811 Eh
Zero-point correction 0.304846 Eh
Thermal correction to Energy 0.325040 Eh
Thermal correction to Enthalpy 0.325984 Eh
Thermal correction to Gibbs Free Energy 0.254789 Eh
Sum of electronic and zero-point Energies -1197.995202 Eh
Sum of electronic and thermal Energies -1197.975008 Eh
Sum of electronic and thermal Enthalpies -1197.974064 Eh
Sum of electronic and thermal Free Energies -1198.045259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 -6.2669 1.8201 6.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9792 -131.2468 -127.4643 -10.0068 -1.1973 -1.4182

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