GENERAL INFO

Title: 000154612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1234.60288866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8905 0.1116 -0.1560 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3795 -123.3736 -121.1004 20.4143 -0.0139 0.4697

JOB |

Energies

Energy Value Units
SCF Done: -1234.60288776 Eh
Zero-point correction 0.227979 Eh
Thermal correction to Energy 0.245631 Eh
Thermal correction to Enthalpy 0.246576 Eh
Thermal correction to Gibbs Free Energy 0.179206 Eh
Sum of electronic and zero-point Energies -1234.374909 Eh
Sum of electronic and thermal Energies -1234.357256 Eh
Sum of electronic and thermal Enthalpies -1234.356312 Eh
Sum of electronic and thermal Free Energies -1234.423682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8833 -0.2545 -0.1616 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0652 -124.8437 -121.0449 20.4265 -1.0685 -0.3859

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