GENERAL INFO

Title: 000220682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3S
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: -1083.70992716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0216 1.3121 0.5283 1.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3523 -105.5895 -102.3002 3.9687 1.4996 -4.8493

JOB |

Energies

Energy Value Units
SCF Done: -1083.70993995 Eh
Zero-point correction 0.226813 Eh
Thermal correction to Energy 0.243059 Eh
Thermal correction to Enthalpy 0.244003 Eh
Thermal correction to Gibbs Free Energy 0.181892 Eh
Sum of electronic and zero-point Energies -1083.483127 Eh
Sum of electronic and thermal Energies -1083.466881 Eh
Sum of electronic and thermal Enthalpies -1083.465937 Eh
Sum of electronic and thermal Free Energies -1083.528048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4653 1.5481 0.6559 1.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1715 -101.0240 -103.7646 -1.9637 5.2698 -1.1830

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