GENERAL INFO

Title: 000113651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -990.791102052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1635 -1.6158 -0.7450 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4998 -86.3817 -96.1868 -4.8017 -9.1295 -3.1325

JOB |

Energies

Energy Value Units
SCF Done: -990.791170987 Eh
Zero-point correction 0.265351 Eh
Thermal correction to Energy 0.282370 Eh
Thermal correction to Enthalpy 0.283314 Eh
Thermal correction to Gibbs Free Energy 0.217532 Eh
Sum of electronic and zero-point Energies -990.525820 Eh
Sum of electronic and thermal Energies -990.508801 Eh
Sum of electronic and thermal Enthalpies -990.507857 Eh
Sum of electronic and thermal Free Energies -990.573639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3253 1.0327 -0.8506 4.5275

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7010 -85.6708 -98.7178 -1.8846 9.1232 0.5422

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