GENERAL INFO

Title: 000094442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 2 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: -1177.76752704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5676 -2.4345 -2.4050 5.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5410 -102.9206 -123.6388 12.8685 11.7129 4.3360

JOB |

Energies

Energy Value Units
SCF Done: -1177.76748485 Eh
Zero-point correction 0.254714 Eh
Thermal correction to Energy 0.273515 Eh
Thermal correction to Enthalpy 0.274460 Eh
Thermal correction to Gibbs Free Energy 0.206265 Eh
Sum of electronic and zero-point Energies -1177.512771 Eh
Sum of electronic and thermal Energies -1177.493969 Eh
Sum of electronic and thermal Enthalpies -1177.493025 Eh
Sum of electronic and thermal Free Energies -1177.561220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5625 -2.9951 -1.6699 5.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2670 -101.6156 -124.9754 14.5982 7.4115 -2.4823

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