GENERAL INFO

Title: 000030184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -989.596391648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4392 1.5308 0.8709 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8274 -88.3680 -101.5034 -4.1906 1.5317 -3.1349

JOB |

Energies

Energy Value Units
SCF Done: -989.596365438 Eh
Zero-point correction 0.243868 Eh
Thermal correction to Energy 0.258946 Eh
Thermal correction to Enthalpy 0.259890 Eh
Thermal correction to Gibbs Free Energy 0.199358 Eh
Sum of electronic and zero-point Energies -989.352498 Eh
Sum of electronic and thermal Energies -989.337420 Eh
Sum of electronic and thermal Enthalpies -989.336475 Eh
Sum of electronic and thermal Free Energies -989.397008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4657 0.9591 1.4682 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7924 -88.6710 -101.3053 -5.0970 -0.3855 3.1747

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