GENERAL INFO

Title: 000096980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 4 O 1 S 2
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: -1595.38226992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2590 -0.1778 0.1134 6.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9997 -140.4492 -133.9070 4.9280 0.3304 0.4744

JOB |

Energies

Energy Value Units
SCF Done: -1595.38227543 Eh
Zero-point correction 0.303673 Eh
Thermal correction to Energy 0.323209 Eh
Thermal correction to Enthalpy 0.324153 Eh
Thermal correction to Gibbs Free Energy 0.254448 Eh
Sum of electronic and zero-point Energies -1595.078603 Eh
Sum of electronic and thermal Energies -1595.059066 Eh
Sum of electronic and thermal Enthalpies -1595.058122 Eh
Sum of electronic and thermal Free Energies -1595.127828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2609 0.1367 -0.0277 6.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9195 -139.9388 -133.9329 4.9304 -0.0008 0.4690

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