GENERAL INFO

Title: 000238576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154124
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: -987.228690675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6531 1.5989 1.2071 2.5974

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1940 -91.6689 -93.6020 10.2894 5.1109 -0.8516

JOB |

Energies

Energy Value Units
SCF Done: -987.228644872 Eh
Zero-point correction 0.200107 Eh
Thermal correction to Energy 0.213534 Eh
Thermal correction to Enthalpy 0.214478 Eh
Thermal correction to Gibbs Free Energy 0.157347 Eh
Sum of electronic and zero-point Energies -987.028537 Eh
Sum of electronic and thermal Energies -987.015111 Eh
Sum of electronic and thermal Enthalpies -987.014167 Eh
Sum of electronic and thermal Free Energies -987.071298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7135 -0.7542 -1.8003 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3146 -92.5313 -93.9930 2.9987 9.9832 -0.5711

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