GENERAL INFO

Title: 000148825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 2 S 1
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: -1386.62882907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 -3.5603 1.8375 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1762 -126.1547 -147.0559 7.3315 3.7694 -7.5064

JOB |

Energies

Energy Value Units
SCF Done: -1386.62879833 Eh
Zero-point correction 0.319393 Eh
Thermal correction to Energy 0.341882 Eh
Thermal correction to Enthalpy 0.342826 Eh
Thermal correction to Gibbs Free Energy 0.266180 Eh
Sum of electronic and zero-point Energies -1386.309406 Eh
Sum of electronic and thermal Energies -1386.286917 Eh
Sum of electronic and thermal Enthalpies -1386.285972 Eh
Sum of electronic and thermal Free Energies -1386.362618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 3.7975 -1.1143 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9264 -124.7025 -148.5527 -7.5068 6.7335 -5.1362

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