GENERAL INFO

Title: 000050987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1 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: -972.548242834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8590 3.4784 -0.2112 3.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6361 -90.6647 -87.9252 1.1850 10.4368 2.0783

JOB |

Energies

Energy Value Units
SCF Done: -972.548221647 Eh
Zero-point correction 0.246562 Eh
Thermal correction to Energy 0.262527 Eh
Thermal correction to Enthalpy 0.263472 Eh
Thermal correction to Gibbs Free Energy 0.201112 Eh
Sum of electronic and zero-point Energies -972.301660 Eh
Sum of electronic and thermal Energies -972.285694 Eh
Sum of electronic and thermal Enthalpies -972.284750 Eh
Sum of electronic and thermal Free Energies -972.347110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8588 3.4793 -0.1985 3.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8718 -90.0901 -87.2469 1.8772 10.3460 2.0595

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