GENERAL INFO

Title: 000111728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 1 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: -1156.92431935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3933 -1.6523 3.0429 6.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5492 -114.3692 -110.6763 -5.3666 -4.2898 -0.9358

JOB |

Energies

Energy Value Units
SCF Done: -1156.92432443 Eh
Zero-point correction 0.249152 Eh
Thermal correction to Energy 0.266241 Eh
Thermal correction to Enthalpy 0.267185 Eh
Thermal correction to Gibbs Free Energy 0.201470 Eh
Sum of electronic and zero-point Energies -1156.675172 Eh
Sum of electronic and thermal Energies -1156.658083 Eh
Sum of electronic and thermal Enthalpies -1156.657139 Eh
Sum of electronic and thermal Free Energies -1156.722854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3535 3.5217 0.1197 6.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1548 -109.4104 -115.1662 -1.4630 4.1249 -0.8301

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