GENERAL INFO

Title: 000001136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -761.494333062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0809 -0.5328 2.3240 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6067 -57.9366 -64.4985 3.9661 6.9434 2.9763

JOB |

Energies

Energy Value Units
SCF Done: -761.494368040 Eh
Zero-point correction 0.140848 Eh
Thermal correction to Energy 0.150567 Eh
Thermal correction to Enthalpy 0.151512 Eh
Thermal correction to Gibbs Free Energy 0.105321 Eh
Sum of electronic and zero-point Energies -761.353520 Eh
Sum of electronic and thermal Energies -761.343801 Eh
Sum of electronic and thermal Enthalpies -761.342856 Eh
Sum of electronic and thermal Free Energies -761.389048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9515 -0.9596 2.2990 3.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6017 -59.9281 -64.7656 4.0677 7.3572 1.7772

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