GENERAL INFO

Title: 000234499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4OS2
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: -1709.50702735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9945 3.8729 0.5018 6.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3271 -162.9179 -146.3911 7.9212 0.7235 1.1241

JOB |

Energies

Energy Value Units
SCF Done: -1709.50706256 Eh
Zero-point correction 0.315078 Eh
Thermal correction to Energy 0.338403 Eh
Thermal correction to Enthalpy 0.339347 Eh
Thermal correction to Gibbs Free Energy 0.256208 Eh
Sum of electronic and zero-point Energies -1709.191985 Eh
Sum of electronic and thermal Energies -1709.168660 Eh
Sum of electronic and thermal Enthalpies -1709.167715 Eh
Sum of electronic and thermal Free Energies -1709.250854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1010 3.7511 0.3280 6.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8390 -163.3180 -147.4749 -9.6982 -0.9431 -4.8979

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