GENERAL INFO

Title: 000127754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 3 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: -1158.49568720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 0.7314 -0.6518 1.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6000 -95.6989 -111.0954 -2.8926 1.2026 -3.7026

JOB |

Energies

Energy Value Units
SCF Done: -1158.49568967 Eh
Zero-point correction 0.215436 Eh
Thermal correction to Energy 0.232711 Eh
Thermal correction to Enthalpy 0.233656 Eh
Thermal correction to Gibbs Free Energy 0.170384 Eh
Sum of electronic and zero-point Energies -1158.280254 Eh
Sum of electronic and thermal Energies -1158.262978 Eh
Sum of electronic and thermal Enthalpies -1158.262034 Eh
Sum of electronic and thermal Free Energies -1158.325305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -0.6575 0.7257 1.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3601 -97.0490 -109.8274 2.5105 -1.7890 -5.4349

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