GENERAL INFO

Title: 000052763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1085.56246342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4908 3.6895 -0.5104 9.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9059 -105.5954 -106.6195 7.1146 10.9200 1.7850

JOB |

Energies

Energy Value Units
SCF Done: -1085.56243207 Eh
Zero-point correction 0.242082 Eh
Thermal correction to Energy 0.258645 Eh
Thermal correction to Enthalpy 0.259589 Eh
Thermal correction to Gibbs Free Energy 0.194021 Eh
Sum of electronic and zero-point Energies -1085.320350 Eh
Sum of electronic and thermal Energies -1085.303787 Eh
Sum of electronic and thermal Enthalpies -1085.302843 Eh
Sum of electronic and thermal Free Energies -1085.368411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4077 -3.4408 1.8558 9.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0289 -103.9888 -108.1117 -9.0010 -9.7623 0.7786

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