GENERAL INFO

Title: 000152040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 4 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: -1042.49319012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4379 -1.3855 -0.1286 1.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6129 -102.0136 -105.5583 5.5484 -0.9586 -0.9890

JOB |

Energies

Energy Value Units
SCF Done: -1042.49314214 Eh
Zero-point correction 0.217468 Eh
Thermal correction to Energy 0.231733 Eh
Thermal correction to Enthalpy 0.232677 Eh
Thermal correction to Gibbs Free Energy 0.175191 Eh
Sum of electronic and zero-point Energies -1042.275675 Eh
Sum of electronic and thermal Energies -1042.261409 Eh
Sum of electronic and thermal Enthalpies -1042.260465 Eh
Sum of electronic and thermal Free Energies -1042.317951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3557 1.4038 0.1754 1.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3164 -102.2298 -105.5643 -4.3038 1.2406 -0.7785

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