GENERAL INFO

Title: 000099449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 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: -935.517079581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7418 -0.9626 -0.0105 1.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9672 -87.2140 -92.8067 -3.0474 -0.1447 -0.0597

JOB |

Energies

Energy Value Units
SCF Done: -935.517009565 Eh
Zero-point correction 0.250418 Eh
Thermal correction to Energy 0.264250 Eh
Thermal correction to Enthalpy 0.265194 Eh
Thermal correction to Gibbs Free Energy 0.208744 Eh
Sum of electronic and zero-point Energies -935.266591 Eh
Sum of electronic and thermal Energies -935.252760 Eh
Sum of electronic and thermal Enthalpies -935.251816 Eh
Sum of electronic and thermal Free Energies -935.308266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8361 0.7436 -0.1926 1.9903

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9904 -86.6009 -92.5380 -2.2025 0.3248 -1.2738

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