GENERAL INFO

Title: 000237858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2S
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: -1192.62634331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2885 6.8991 1.3861 8.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2946 -118.4715 -107.8408 -14.4856 1.2780 14.6602

JOB |

Energies

Energy Value Units
SCF Done: -1192.62636989 Eh
Zero-point correction 0.220331 Eh
Thermal correction to Energy 0.238009 Eh
Thermal correction to Enthalpy 0.238953 Eh
Thermal correction to Gibbs Free Energy 0.173510 Eh
Sum of electronic and zero-point Energies -1192.406039 Eh
Sum of electronic and thermal Energies -1192.388361 Eh
Sum of electronic and thermal Enthalpies -1192.387417 Eh
Sum of electronic and thermal Free Energies -1192.452860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8426 -6.1548 -2.5627 8.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0634 -106.8465 -118.1803 -14.2560 -10.1590 -11.9491

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