GENERAL INFO

Title: 000253867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O2S
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: -1386.71097015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0499 0.3014 0.0515 5.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2524 -150.9919 -136.7950 -0.8449 -0.0885 -0.0886

JOB |

Energies

Energy Value Units
SCF Done: -1386.71097032 Eh
Zero-point correction 0.320944 Eh
Thermal correction to Energy 0.342353 Eh
Thermal correction to Enthalpy 0.343297 Eh
Thermal correction to Gibbs Free Energy 0.268079 Eh
Sum of electronic and zero-point Energies -1386.390026 Eh
Sum of electronic and thermal Energies -1386.368618 Eh
Sum of electronic and thermal Enthalpies -1386.367673 Eh
Sum of electronic and thermal Free Energies -1386.442892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0491 0.3141 -0.0517 5.0591

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7876 -150.9471 -136.8003 0.4923 -0.0902 0.2862

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