GENERAL INFO

Title: 000164013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1099.25063537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5129 0.9396 0.0161 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6706 -113.6834 -101.3976 -18.7784 0.0558 -0.0953

JOB |

Energies

Energy Value Units
SCF Done: -1099.25063524 Eh
Zero-point correction 0.197234 Eh
Thermal correction to Energy 0.211814 Eh
Thermal correction to Enthalpy 0.212758 Eh
Thermal correction to Gibbs Free Energy 0.154208 Eh
Sum of electronic and zero-point Energies -1099.053402 Eh
Sum of electronic and thermal Energies -1099.038822 Eh
Sum of electronic and thermal Enthalpies -1099.037878 Eh
Sum of electronic and thermal Free Energies -1099.096427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5033 -0.9747 0.0197 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3311 -113.4513 -101.3995 -19.1539 0.0732 0.1982

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