GENERAL INFO

Title: 000273613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4OS
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: -1236.61265363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3957 -3.7628 3.3795 6.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7054 -125.8123 -127.3042 6.6582 -4.6199 -4.1252

JOB |

Energies

Energy Value Units
SCF Done: -1236.61262057 Eh
Zero-point correction 0.326236 Eh
Thermal correction to Energy 0.347288 Eh
Thermal correction to Enthalpy 0.348232 Eh
Thermal correction to Gibbs Free Energy 0.274144 Eh
Sum of electronic and zero-point Energies -1236.286384 Eh
Sum of electronic and thermal Energies -1236.265333 Eh
Sum of electronic and thermal Enthalpies -1236.264389 Eh
Sum of electronic and thermal Free Energies -1236.338477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 -4.9571 0.1520 6.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3293 -124.6278 -130.7064 6.4198 0.5186 -0.5346

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