GENERAL INFO

Title: 000005127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2 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: -1085.61101919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5763 1.2926 -0.1420 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4596 -103.8565 -100.2913 -4.2222 -6.7651 2.2325

JOB |

Energies

Energy Value Units
SCF Done: -1085.61099260 Eh
Zero-point correction 0.250949 Eh
Thermal correction to Energy 0.269150 Eh
Thermal correction to Enthalpy 0.270094 Eh
Thermal correction to Gibbs Free Energy 0.203484 Eh
Sum of electronic and zero-point Energies -1085.360043 Eh
Sum of electronic and thermal Energies -1085.341843 Eh
Sum of electronic and thermal Enthalpies -1085.340899 Eh
Sum of electronic and thermal Free Energies -1085.407508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5113 -1.4151 0.1420 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1448 -104.3778 -99.3743 -2.7317 7.0577 -1.7581

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