GENERAL INFO

Title: 000242656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N6S
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: -1268.45111813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6860 -3.0011 4.2295 6.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2722 -125.4771 -132.4460 -6.9119 9.2032 1.7341

JOB |

Energies

Energy Value Units
SCF Done: -1268.45111272 Eh
Zero-point correction 0.288435 Eh
Thermal correction to Energy 0.308131 Eh
Thermal correction to Enthalpy 0.309075 Eh
Thermal correction to Gibbs Free Energy 0.235899 Eh
Sum of electronic and zero-point Energies -1268.162677 Eh
Sum of electronic and thermal Energies -1268.142981 Eh
Sum of electronic and thermal Enthalpies -1268.142037 Eh
Sum of electronic and thermal Free Energies -1268.215214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5773 5.0528 1.4681 6.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0287 -127.9090 -127.4601 -9.5648 -3.4969 -2.2154

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