GENERAL INFO

Title: 000257165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2OS
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: -934.577407606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4665 -2.6393 4.1758 4.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5727 -70.0138 -96.6991 7.7755 -4.3454 -0.4755

JOB |

Energies

Energy Value Units
SCF Done: -934.577403023 Eh
Zero-point correction 0.241002 Eh
Thermal correction to Energy 0.256283 Eh
Thermal correction to Enthalpy 0.257227 Eh
Thermal correction to Gibbs Free Energy 0.198027 Eh
Sum of electronic and zero-point Energies -934.336401 Eh
Sum of electronic and thermal Energies -934.321120 Eh
Sum of electronic and thermal Enthalpies -934.320176 Eh
Sum of electronic and thermal Free Energies -934.379376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 2.9110 -3.9421 4.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5932 -71.3601 -98.2911 -8.3515 2.7569 2.8794

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