GENERAL INFO

Title: 000253147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3S
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: -987.170750548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4086 -1.8898 0.0080 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5763 -82.5281 -101.5592 3.3598 0.0475 -0.0900

JOB |

Energies

Energy Value Units
SCF Done: -987.170773345 Eh
Zero-point correction 0.197468 Eh
Thermal correction to Energy 0.211334 Eh
Thermal correction to Enthalpy 0.212278 Eh
Thermal correction to Gibbs Free Energy 0.155085 Eh
Sum of electronic and zero-point Energies -986.973305 Eh
Sum of electronic and thermal Energies -986.959440 Eh
Sum of electronic and thermal Enthalpies -986.958495 Eh
Sum of electronic and thermal Free Energies -987.015689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 -1.9011 0.0010 1.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5216 -82.7572 -101.5599 -4.1596 -0.0003 -0.0052

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