GENERAL INFO

Title: 000257174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2OS
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: -973.828526545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3293 2.2194 -4.3478 4.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4098 -77.7640 -103.0156 8.6723 -7.6318 -3.2831

JOB |

Energies

Energy Value Units
SCF Done: -973.828537883 Eh
Zero-point correction 0.268498 Eh
Thermal correction to Energy 0.285132 Eh
Thermal correction to Enthalpy 0.286076 Eh
Thermal correction to Gibbs Free Energy 0.223517 Eh
Sum of electronic and zero-point Energies -973.560040 Eh
Sum of electronic and thermal Energies -973.543406 Eh
Sum of electronic and thermal Enthalpies -973.542461 Eh
Sum of electronic and thermal Free Energies -973.605021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6391 2.3920 -4.2196 4.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9650 -78.6550 -105.4700 9.4467 -6.3381 -0.6610

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