GENERAL INFO

Title: 000125413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -987.208698090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5168 -0.3488 2.8012 4.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6029 -93.5876 -89.9144 -11.1359 7.2059 3.6428

JOB |

Energies

Energy Value Units
SCF Done: -987.208677815 Eh
Zero-point correction 0.199818 Eh
Thermal correction to Energy 0.213148 Eh
Thermal correction to Enthalpy 0.214092 Eh
Thermal correction to Gibbs Free Energy 0.155574 Eh
Sum of electronic and zero-point Energies -987.008860 Eh
Sum of electronic and thermal Energies -986.995530 Eh
Sum of electronic and thermal Enthalpies -986.994586 Eh
Sum of electronic and thermal Free Energies -987.053103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4513 0.8475 2.7763 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9251 -89.3237 -93.1697 -5.1575 11.6935 3.0882

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