GENERAL INFO

Title: 000226997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4O2S
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: -1309.16730660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4249 -9.6709 -4.2234 11.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8436 -118.7939 -125.8927 -16.9626 -11.9903 -14.8368

JOB |

Energies

Energy Value Units
SCF Done: -1309.16732432 Eh
Zero-point correction 0.280954 Eh
Thermal correction to Energy 0.302598 Eh
Thermal correction to Enthalpy 0.303542 Eh
Thermal correction to Gibbs Free Energy 0.228096 Eh
Sum of electronic and zero-point Energies -1308.886370 Eh
Sum of electronic and thermal Energies -1308.864726 Eh
Sum of electronic and thermal Enthalpies -1308.863782 Eh
Sum of electronic and thermal Free Energies -1308.939228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1457 9.1235 -4.6067 11.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1641 -112.8697 -126.5347 -14.8628 13.3320 12.3001

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